CAS 277299-70-4

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2 End Use APIs
15 Related Intermediates

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Chemistry

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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

CAS 277299-70-4

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 Formula	C₁₂H₁₄N₂O
Molecular Weight	202.25 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	202.110613074 g/mol
Monoisotopic Mass	202.110613074 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	298
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