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    CAS 277299-70-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 277299-70-4, 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-3h-pyrazol-3-one, 2-(3,4-dimethylphenyl)-5-methyl-1h-pyrazol-3-one, 2-(3,4-dimethyl-phenyl)-5-methyl-1,2-dihydro-pyrazol-3-one, 1-(3,4-dimethylphenyl)-3-methyl-1h-pyrazol-5-ol, 925633-57-4
    Molecular Formula
    C12H14N2O
    Molecular Weight
    202.25  g/mol
    InChI Key
    HBWBJCSXUJIDGN-UHFFFAOYSA-N
    FDA UNII
    2AK83UFD4X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
    2.1.2 InChI
    InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-7,13H,1-3H3
    2.1.3 InChI Key
    HBWBJCSXUJIDGN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)N2C(=O)C=C(N2)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    2AK83UFD4X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 277299-70-4

    2. 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-3h-pyrazol-3-one

    3. 2-(3,4-dimethylphenyl)-5-methyl-1h-pyrazol-3-one

    4. 2-(3,4-dimethyl-phenyl)-5-methyl-1,2-dihydro-pyrazol-3-one

    5. 1-(3,4-dimethylphenyl)-3-methyl-1h-pyrazol-5-ol

    6. 925633-57-4

    7. 3h-pyrazol-3-one, 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-

    8. 2-(3,4-dimethylphenyl)-5-methyl-1,2-dihydro-3h-pyrazol-3-one

    9. 2ak83ufd4x

    10. 1-(3,4-dimethylphenyl)-3-methyl-5-pyrazolone

    11. Unii-2ak83ufd4x

    12. Schembl407138

    13. Schembl407942

    14. Dtxsid90471326

    15. Amy30028

    16. Cla29970

    17. Zinc9530926

    18. Mfcd09795980

    19. Stk356566

    20. Stk621934

    21. Akos002278983

    22. Akos005555749

    23. Akos025394595

    24. Zinc100072421

    25. Ac-24708

    26. As-19752

    27. Da-31279

    28. Cs-0153002

    29. D5064

    30. Ft-0689793

    31. Ft-0703365

    32. 795d980

    33. A854844

    34. J-503088

    35. 2-(3,4-dimethylphenyl)-5-methyl- 1h-pyrazol-3(2h)-one

    36. 2-(3,4-dimethylphenyl)-5-methyl-2,3-dihydro-1h-pyrazol-3-one

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 202.25 g/mol
    Molecular Formula C12H14N2O
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass202.110613074 g/mol
    Monoisotopic Mass202.110613074 g/mol
    Topological Polar Surface Area32.3 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity298
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1