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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