ethyl 1H-pyrazole-4-carboxylate

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  • Identifiers

    CAS number
    37622-90-5

    Molecular formula
    C6H8N2O2

    SMILES
    CCOC(=O)C1=CNN=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 59.96%
    Floral 41.13%
    Grape 34.25%
    Herbal 32.46%
    Nutty 31.11%
    Winey 31.03%
    Sweet 27.58%
    Burnt 26.49%
    Caramellic 26.18%
    Roasted 24.95%

     

    Flavor
    Bitter 61.96%
    Fruity 39.93%
    Grape 30.55%
    Odorless 25.46%
    Balsam 24.7%
    Strawberry 24.19%
    Wintergreen 24.03%
    Aniseed 23.48%
    Mild 23.18%
    Tarragon 23.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.11 (neutral)

    Molecular weight
    140.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    304°C

    Flash point

    • 146.78 ˚C est.

  • Synonyms

    • Ethyl 1H-pyrazole-4-carboxylate
    • RefChem:593387
    • 609-452-9
    • Ethyl 4-pyrazolecarboxylate
    • 37622-90-5
    • Ethyl pyrazole-4-carboxylate
    • 1H-Pyrazole-4-carboxylic acid, ethyl ester
    • MFCD00010844
    • 1H-Pyrazole-4-carboxylic acid ethyl ester
    • 4-ethoxycarbonylpyrazole
    • 4-Pyrazolecarboxylic Acid Ethyl Ester
    • 4-ethoxycarbonyl-1H-pyrazole
    • ethyl 1~{H}-pyrazole-4-carboxylate
    • 1H-pyrazol-4-carboxylic acid ethyl ester
    • GOJ
    • 4-(ethoxycarbonyl)pyrazole
    • ethyl 4-pyrazole carboxylate
    • SCHEMBL369224
    • orb2940567
    • SCHEMBL1917959
    • SCHEMBL3010137
    • SCHEMBL4919005
    • ethyl 1H-pyrazol-4-carboxylate
    • CHEMBL4461273
    • ethyl-1h-pyrazole-4-carboxylate
    • DTXSID40191062
    • Ethyl 1 H-pyrazole-4-carboxylate
    • Ethyl 4-pyrazolecarboxylate, 99%
    • ALBB-013464
    • CS-D1524
    • STR08196
    • BBL104305
    • SBB062799
    • STL412483
    • AKOS005174209
    • AC-5977
    • PB25908
    • PS-3638
    • BP-12629
    • SY008759
    • DB-005430
    • DB-180878
    • HY-100040
    • E0871
    • NS00030231
    • ST50823669
    • EN300-93017
    • PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    • 622E905
    • F044041
    • F1905-7158
    • Z975817026
    • 37622-90-5

  • Applications

    ethyl 1H-pyrazole-4-carboxylate (CAS 37622-90-5) is primarily used as an intermediate in the synthesis of pyrazole-containing compounds for pharmaceutical and agrochemical applications. It also serves as a versatile building block for functionalized pyrazoles in organic synthesis, enabling derivatives that support catalysis and materials research. The ester can be used as a precursor for pyrazole ligands in coordination chemistry and metal-catalyzed processes, and as an entry point for medicinal chemistry libraries. Additionally, it is commonly evaluated as a research reagent for developing new pyrazole-based structures in pharmaceuticals, crop protection, and advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.84
    methanol 115.27
    isopropanol 51.23
    water 7.76
    ethyl acetate 26.51
    n-propanol 55.18
    acetone 66.44
    n-butanol 48.46
    acetonitrile 48.15
    DMF 383.74
    toluene 10.69
    isobutanol 44.59
    1,4-dioxane 56.25
    methyl acetate 41.81
    THF 72.9
    2-butanone 51.71
    n-pentanol 47.6
    sec-butanol 44.62
    n-hexane 1.56
    ethylene glycol 72.76
    NMP 317.06
    cyclohexane 2.26
    DMSO 334.12
    n-butyl acetate 20.89
    n-octanol 24.71
    chloroform 70.2
    n-propyl acetate 24.68
    acetic acid 116.11
    dichloromethane 108.57
    cyclohexanone 83.94
    propylene glycol 67.77
    isopropyl acetate 17.93
    DMAc 316.2
    2-ethoxyethanol 86.53
    isopentanol 41.7
    n-heptane 1.92
    ethyl formate 49.54
    1,2-dichloroethane 56.15
    n-hexanol 29.65
    2-methoxyethanol 144.27
    isobutyl acetate 18.16
    tetrachloromethane 7.82
    n-pentyl acetate 20.43
    transcutol 100.83
    n-heptanol 18.55
    ethylbenzene 12.41
    MIBK 28.26
    2-propoxyethanol 68.19
    tert-butanol 58.38
    MTBE 24.83
    2-butoxyethanol 42.16
    propionic acid 68.66
    o-xylene 16.53
    formic acid 79.37
    diethyl ether 15.59
    m-xylene 14.79
    p-xylene 18.64
    chlorobenzene 31.1
    dimethyl carbonate 39.27
    n-octane 1.14
    formamide 96.89
    cyclopentanone 98.5
    2-pentanone 34.98
    anisole 36.67
    cyclopentyl methyl ether 30.46
    gamma-butyrolactone 122.61
    1-methoxy-2-propanol 98.8
    pyridine 55.67
    3-pentanone 30.02
    furfural 162.27
    n-dodecane 1.74
    diethylene glycol 90.01
    diisopropyl ether 6.06
    tert-amyl alcohol 51.12
    acetylacetone 46.64
    n-hexadecane 1.94
    acetophenone 52.47
    methyl propionate 44.09
    isopentyl acetate 22.83
    trichloroethylene 112.98
    n-nonanol 22.38
    cyclohexanol 39.29
    benzyl alcohol 55.5
    2-ethylhexanol 20.61
    isooctanol 17.96
    dipropyl ether 13.87
    1,2-dichlorobenzene 40.56
    ethyl lactate 43.47
    propylene carbonate 79.05
    n-methylformamide 134.43
    2-pentanol 27.11
    n-pentane 1.53
    1-propoxy-2-propanol 43.86
    1-methoxy-2-propyl acetate 35.73
    2-(2-methoxypropoxy) propanol 60.26
    mesitylene 10.75
    ε-caprolactone 74.73
    p-cymene 12.56
    epichlorohydrin 110.82
    1,1,1-trichloroethane 34.84
    2-aminoethanol 79.75
    morpholine-4-carbaldehyde 203.66
    sulfolane 239.96
    2,2,4-trimethylpentane 2.41
    2-methyltetrahydrofuran 45.71
    n-hexyl acetate 32.94
    isooctane 1.69
    2-(2-butoxyethoxy)ethanol 65.5
    sec-butyl acetate 16.69
    tert-butyl acetate 23.32
    decalin 3.38
    glycerin 109.27
    diglyme 101.67
    acrylic acid 90.81
    isopropyl myristate 16.52
    n-butyric acid 61.09
    acetyl acetate 22.81
    di(2-ethylhexyl) phthalate 30.77
    ethyl propionate 27.06
    nitromethane 136.99
    1,2-diethoxyethane 25.88
    benzonitrile 60.37
    trioctyl phosphate 21.46
    1-bromopropane 22.57
    gamma-valerolactone 144.0
    n-decanol 18.22
    triethyl phosphate 23.33
    4-methyl-2-pentanol 19.73
    propionitrile 44.08
    vinylene carbonate 92.58
    1,1,2-trichlorotrifluoroethane 135.14
    DMS 34.85
    cumene 13.12
    2-octanol 14.58
    2-hexanone 28.96
    octyl acetate 22.84
    limonene 17.05
    1,2-dimethoxyethane 101.84
    ethyl orthosilicate 19.85
    tributyl phosphate 22.74
    diacetone alcohol 53.91
    N,N-dimethylaniline 39.31
    acrylonitrile 78.14
    aniline 34.11
    1,3-propanediol 76.73
    bromobenzene 26.39
    dibromomethane 52.25
    1,1,2,2-tetrachloroethane 85.94
    2-methyl-cyclohexyl acetate 29.74
    tetrabutyl urea 37.55
    diisobutyl methanol 13.94
    2-phenylethanol 38.28
    styrene 14.51
    dioctyl adipate 30.59
    dimethyl sulfate 98.51
    ethyl butyrate 24.53
    methyl lactate 66.68
    butyl lactate 33.36
    diethyl carbonate 23.94
    propanediol butyl ether 53.57
    triethyl orthoformate 21.93
    p-tert-butyltoluene 11.58
    methyl 4-tert-butylbenzoate 53.45
    morpholine 73.5
    tert-butylamine 29.88
    n-dodecanol 15.1
    dimethoxymethane 91.71
    ethylene carbonate 61.01
    cyrene 90.3
    2-ethoxyethyl acetate 29.86
    2-ethylhexyl acetate 17.57
    1,2,4-trichlorobenzene 52.32
    4-methylpyridine 63.1
    dibutyl ether 14.18
    2,6-dimethyl-4-heptanol 13.94
    DEF 84.46
    dimethyl isosorbide 79.53
    tetrachloroethylene 46.45
    eugenol 60.54
    triacetin 48.06
    span 80 53.28
    1,4-butanediol 54.06
    1,1-dichloroethane 41.58
    2-methyl-1-pentanol 43.46
    methyl formate 103.12
    2-methyl-1-butanol 44.35
    n-decane 2.18
    butyronitrile 42.13
    3,7-dimethyl-1-octanol 25.42
    1-chlorooctane 10.83
    1-chlorotetradecane 5.85
    n-nonane 1.85
    undecane 1.91
    tert-butylcyclohexane 3.33
    cyclooctane 1.02
    cyclopentanol 50.09
    tetrahydropyran 32.18
    tert-amyl methyl ether 24.11
    2,5,8-trioxanonane 86.95
    1-hexene 7.5
    2-isopropoxyethanol 54.83
    2,2,2-trifluoroethanol 57.45
    methyl butyrate 41.85

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction