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    CAS 19735-89-8

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    2D Structure
    Also known as: 19735-89-8, 5-methyl-2-phenyl-1,2-dihydropyrazol-3-one, 942-32-5, N-demethylantipyrine, 5-methyl-2-phenyl-1h-pyrazol-3(2h)-one, 5-methyl-2-phenyl-2h-pyrazol-3-ol
    Molecular Formula
    C10H10N2O
    Molecular Weight
    174.20  g/mol
    InChI Key
    KZQYIMCESJLPQH-UHFFFAOYSA-N
    FDA UNII
    S798V6YJRP
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methyl-2-phenyl-1H-pyrazol-3-one
    2.1.2 InChI
    InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
    2.1.3 InChI Key
    KZQYIMCESJLPQH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)N(N1)C2=CC=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    S798V6YJRP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-demethylantipyrine

    2. N-demethylantipyrine, 14c-labeled

    2.3.2 Depositor-Supplied Synonyms

    1. 19735-89-8

    2. 5-methyl-2-phenyl-1,2-dihydropyrazol-3-one

    3. 942-32-5

    4. N-demethylantipyrine

    5. 5-methyl-2-phenyl-1h-pyrazol-3(2h)-one

    6. 5-methyl-2-phenyl-2h-pyrazol-3-ol

    7. 5-methyl-2-phenyl-1h-pyrazol-3-one

    8. 1,2-dihydro-5-methyl-2-phenyl-3h-pyrazol-3-one

    9. 5-hydroxy-3-methyl-1-phenylpyrazole

    10. Demethylated Antipyrine

    11. 3h-pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-

    12. 1h-pyrazol-5-ol, 3-methyl-1-phenyl-

    13. 5-methyl-2-phenyl-1,2-dihydro-3h-pyrazol-3-one

    14. 3-methyl-1-phenylpyrazolin-5-one

    15. 5-methyl-2-phenyl-2,3-dihydro-1h-pyrazol-3-one

    16. 5-methyl-2-phenyl-1,2- Dihydro-3h-pyrazol-3-one (3)

    17. Edarabone

    18. Edaravone [inn]

    19. Einecs 213-390-4

    20. Einecs 243-261-8

    21. Edaravone [jan]

    22. Edaravone [hsdb]

    23. Edaravone [usan]

    24. 1-phenyl-3-methyl-1h-pyrazole-5(2h)-one

    25. Norphenazone [mi]

    26. Edaravone [mart.]

    27. Cambridge Id 5118906

    28. Cid_4021

    29. Edaravone [who-dd]

    30. Schembl34121

    31. Schembl200831

    32. 3h-pyrazol-3-one,1,2-dihydro-5-methyl-2-phenyl-

    33. Edaravone [orange Book]

    34. Chembl4303694

    35. Dtxsid6091550

    36. Dtxsid9061334

    37. 5-methyl-2-phenylpyrazol-3-one

    38. Bdbm38550

    39. 1-phenyl-3-methyl-5-oxopyrazole

    40. Chebi:190738

    41. 1-phenyl-3-methyl-5-pyrazolinone

    42. 1-phenyl-3-methyl-pyrazol-5-one

    43. 1-phenyl-3-methylpyrazolin-5-one

    44. Hms1577a16

    45. 3-methyl-1-phenyl-pyrazole-5-one

    46. Amy12227

    47. 1-phenyl-3-methyl-5-hydroxypyrazole

    48. Bbl038006

    49. Mfcd00127930

    50. Mfcd00462237

    51. Stk062417

    52. Stk398253

    53. 2-phenyl-5-methyl-3h-pyrazol-3-one

    54. 3-methyl-1-phenyl-1h-pyrazol-5-one

    55. 5-methyl-2-phenyl-2-pyrazolin-3-one

    56. Akos000309891

    57. Akos000313062

    58. Zinc100006441

    59. Zinc100026603

    60. 16,16-dimethylprostaglandind2

    61. Phenyl Methyl Pyrazolone [inci]

    62. 5-hydroxy-3-methyl-1-phenyl-1h-pyrazole

    63. Da-00482

    64. Phenazone Impurity A [ep Impurity]

    65. 5-methyl-2-phenyl-2h-pyrazol-3(4h)-one

    66. Db-014594

    67. Cs-0172114

    68. Cs-0319008

    69. Ft-0649724

    70. Ft-0701986

    71. 3-methyl-5-oxo-1-phenyl-2-pyrazoline-4-ide

    72. 3-methyl-1-phenyl-4,5-dihydropyrazole-5-one

    73. 5-methyl-2-phenyl-1,2-dihydro-pyrazol-3-one

    74. Antipyrine Related Compound A [usp-rs]

    75. F20192

    76. 1-phenyl-3-methyl-1h-4,5-dihydropyrazol-5-one

    77. 735m898

    78. Antipyrine Related Compound A [usp Impurity]

    79. 3h-pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl

    80. 1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-4-carboxylicacid

    2.4 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 174.20 g/mol
    Molecular Formula C10H10N2O
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass174.079312947 g/mol
    Monoisotopic Mass174.079312947 g/mol
    Topological Polar Surface Area32.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity241
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Edaravone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid.

    Norantipyrine is a known human metabolite of antipyrine.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560