3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-5,5-dimethylimidazolidine-2,4-dione

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  • Identifiers

    CAS number
    1217341-48-4

    Molecular formula
    C21H23N5O4

    SMILES
    CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)C(N(C3=O)CC4=CC(=CC=C4)O)(C)C

  • Odor profile

    Fragrance
    Odorless 66.95%
    Roasted 26.59%
    Savory 23.23%
    Burnt 22.82%
    Cooked 21.68%
    Bitter 19.88%
    Meaty 19.09%
    Nutty 18.96%
    Milky 18.83%
    Popcorn 17.65%

     

    Flavor
    Bitter 92.35%
    Odorless 29.15%
    Bland 24.0%
    Cedarleaf 19.94%
    Sweet-like 19.34%
    Bread crust 18.52%
    Nitrile 18.4%
    Parsley 18.27%
    Soybean 18.19%
    Cereal 18.18%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.35 (weak acid)

    Molecular weight
    409.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1369°C

    Flash point

    • 260.75 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water; soluble in phosphate buffer, pH 7.1
    • Soluble (in ethanol)

  • Synonyms

    • 7S06P17S1V
    • UNII-7S06P17S1V
    • 1217341-48-4
    • 3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-5,5-dimethylimidazolidine-2,4-dione
    • 2,4-Imidazolidinedione, 3-(1-((3,5-dimethyl-4-isoxazolyl)methyl)-1H-pyrazol-4-yl)-1-((3-hydroxyphenyl)methyl)-5,5-dimethyl-
    • FEMA NO. 4726
    • s7958
    • SCHEMBL1278874
    • CHEMBL3907822
    • GTPL12430
    • XQKWOHNWLKRKNA-UHFFFAOYSA-N
    • BDBM211350
    • BS177685
    • US9247759, 12-1
    • Q27268774
    • 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

  • Applications

    3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-5,5-dimethylimidazolidine-2,4-dione (CAS 1217341-48-4) is a heterocyclic imidazolidinedione derivative primarily used as a synthetic building block in pharmaceutical research. In medicinal chemistry, it is commonly explored as a scaffolding motif for library diversification and SAR studies, enabling the exploration of heterocyclic frameworks that may influence activity and PK properties. The compound serves as an intermediate in the synthesis of more complex drug-like molecules and related fine chemicals within the pharmaceutical industry. It is also encountered in academic and contract research settings as a lead scaffold for heterocycle chemistry and as a reference building block for method development. Subject to local regulations and formulation limits, it may find niche use in specialized chemical manufacturing and process development workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.57
    methanol 4.58
    isopropanol 2.33
    water 0.01
    ethyl acetate 7.09
    n-propanol 2.62
    acetone 16.59
    n-butanol 2.12
    acetonitrile 7.97
    DMF 48.92
    toluene 3.73
    isobutanol 2.2
    1,4-dioxane 24.09
    methyl acetate 13.27
    THF 50.96
    2-butanone 23.25
    n-pentanol 2.05
    sec-butanol 3.04
    n-hexane 0.03
    ethylene glycol 1.05
    NMP 40.7
    cyclohexane 0.08
    DMSO 40.02
    n-butyl acetate 5.46
    n-octanol 1.29
    chloroform 122.36
    n-propyl acetate 5.62
    acetic acid 15.75
    dichloromethane 92.99
    cyclohexanone 32.85
    propylene glycol 1.59
    isopropyl acetate 4.42
    DMAc 107.45
    2-ethoxyethanol 12.99
    isopentanol 2.62
    n-heptane 0.02
    ethyl formate 7.43
    1,2-dichloroethane 25.29
    n-hexanol 1.67
    2-methoxyethanol 20.3
    isobutyl acetate 4.22
    tetrachloromethane 2.39
    n-pentyl acetate 5.1
    transcutol 20.89
    n-heptanol 1.77
    ethylbenzene 1.42
    MIBK 5.28
    2-propoxyethanol 17.6
    tert-butanol 2.72
    MTBE 2.65
    2-butoxyethanol 11.86
    propionic acid 6.35
    o-xylene 1.72
    formic acid 9.36
    diethyl ether 1.87
    m-xylene 1.21
    p-xylene 3.26
    chlorobenzene 11.01
    dimethyl carbonate 9.83
    n-octane 0.02
    formamide 17.26
    cyclopentanone 41.28
    2-pentanone 8.03
    anisole 7.77
    cyclopentyl methyl ether 4.63
    gamma-butyrolactone 40.8
    1-methoxy-2-propanol 13.22
    pyridine 43.34
    3-pentanone 7.83
    furfural 50.5
    n-dodecane 0.04
    diethylene glycol 12.28
    diisopropyl ether 0.38
    tert-amyl alcohol 3.83
    acetylacetone 17.35
    n-hexadecane 0.05
    acetophenone 12.36
    methyl propionate 8.87
    isopentyl acetate 6.83
    trichloroethylene 117.59
    n-nonanol 1.65
    cyclohexanol 3.24
    benzyl alcohol 9.95
    2-ethylhexanol 1.23
    isooctanol 1.81
    dipropyl ether 1.04
    1,2-dichlorobenzene 11.31
    ethyl lactate 5.35
    propylene carbonate 16.97
    n-methylformamide 15.18
    2-pentanol 1.12
    n-pentane 0.02
    1-propoxy-2-propanol 8.64
    1-methoxy-2-propyl acetate 11.12
    2-(2-methoxypropoxy) propanol 13.43
    mesitylene 0.53
    ε-caprolactone 22.3
    p-cymene 0.92
    epichlorohydrin 67.79
    1,1,1-trichloroethane 17.57
    2-aminoethanol 2.44
    morpholine-4-carbaldehyde 45.8
    sulfolane 44.53
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 14.07
    n-hexyl acetate 5.72
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 13.83
    sec-butyl acetate 3.66
    tert-butyl acetate 4.51
    decalin 0.07
    glycerin 5.11
    diglyme 30.5
    acrylic acid 8.77
    isopropyl myristate 2.24
    n-butyric acid 8.29
    acetyl acetate 7.04
    di(2-ethylhexyl) phthalate 5.4
    ethyl propionate 5.34
    nitromethane 53.43
    1,2-diethoxyethane 5.78
    benzonitrile 13.22
    trioctyl phosphate 2.49
    1-bromopropane 5.04
    gamma-valerolactone 79.71
    n-decanol 1.1
    triethyl phosphate 4.02
    4-methyl-2-pentanol 0.99
    propionitrile 7.39
    vinylene carbonate 22.27
    1,1,2-trichlorotrifluoroethane 56.12
    DMS 9.51
    cumene 0.88
    2-octanol 1.14
    2-hexanone 8.86
    octyl acetate 3.32
    limonene 0.98
    1,2-dimethoxyethane 27.74
    ethyl orthosilicate 3.49
    tributyl phosphate 3.23
    diacetone alcohol 10.18
    N,N-dimethylaniline 4.23
    acrylonitrile 14.86
    aniline 8.54
    1,3-propanediol 5.05
    bromobenzene 11.31
    dibromomethane 31.46
    1,1,2,2-tetrachloroethane 69.54
    2-methyl-cyclohexyl acetate 5.1
    tetrabutyl urea 5.94
    diisobutyl methanol 0.8
    2-phenylethanol 8.53
    styrene 2.31
    dioctyl adipate 5.33
    dimethyl sulfate 22.67
    ethyl butyrate 4.08
    methyl lactate 8.72
    butyl lactate 5.84
    diethyl carbonate 3.88
    propanediol butyl ether 6.53
    triethyl orthoformate 4.3
    p-tert-butyltoluene 0.76
    methyl 4-tert-butylbenzoate 10.17
    morpholine 26.31
    tert-butylamine 0.79
    n-dodecanol 0.74
    dimethoxymethane 20.16
    ethylene carbonate 15.14
    cyrene 17.74
    2-ethoxyethyl acetate 10.53
    2-ethylhexyl acetate 4.89
    1,2,4-trichlorobenzene 18.43
    4-methylpyridine 27.22
    dibutyl ether 1.49
    2,6-dimethyl-4-heptanol 0.8
    DEF 12.76
    dimethyl isosorbide 22.37
    tetrachloroethylene 31.68
    eugenol 12.99
    triacetin 9.99
    span 80 7.86
    1,4-butanediol 2.26
    1,1-dichloroethane 19.67
    2-methyl-1-pentanol 2.89
    methyl formate 15.58
    2-methyl-1-butanol 2.8
    n-decane 0.06
    butyronitrile 5.46
    3,7-dimethyl-1-octanol 1.63
    1-chlorooctane 0.6
    1-chlorotetradecane 0.25
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.02
    cyclopentanol 4.48
    tetrahydropyran 11.09
    tert-amyl methyl ether 2.51
    2,5,8-trioxanonane 20.48
    1-hexene 0.28
    2-isopropoxyethanol 8.47
    2,2,2-trifluoroethanol 9.06
    methyl butyrate 8.43

    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