CAS 19735-89-8

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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

CAS 19735-89-8

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 Formula	C₁₀H₁₀N₂O
Molecular Weight	174.20 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	174.079312947 g/mol
Monoisotopic Mass	174.079312947 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	241
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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

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