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Also known as: 18048-64-1, 1-(3,4-dimethylphenyl)-3-methyl-3-pyrazolin-5-one, 2-(3,4-dimethylphenyl)-5-methyl-4h-pyrazol-3-one, 3-methyl-1-(3,4-dimethylphenyl)-2-pyrazolin-5-one, 3h-pyrazol-3-one, 2-(3,4-dimethylphenyl)-2,4-dihydro-5-methyl-, Schembl4663211

Molecular Formula

C₁₂H₁₄N₂O

Molecular Weight

202.25 g/mol

InChI Key

GJBBAPXESBCGRU-UHFFFAOYSA-N

1 2D Structure

CAS 18048-64-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethylphenyl)-5-methyl-4H-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/h4-6H,7H2,1-3H3

2.1.3 InChI Key

GJBBAPXESBCGRU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NN(C(=O)C1)C2=CC(=C(C=C2)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18048-64-1

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

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

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

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

6. Schembl4663211

7. Dtxsid40395407

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

9. Amy22080

10. Bcp13325

11. Cs-b0773

12. Mfcd00638319

13. Akos000289052

14. Zinc100069082

15. Ac-25855

16. Da-28516

17. A4000

18. Ft-0688738

19. F11572

20. 2-pyrazolin-5-one,3-methyl-1-(3,4-xylyl)-

21. Sr-01000511301

22. Sr-01000511301-1

23. 1-(3,4-dimethylphenyl)-3-methyl-1h-pyrazole-5(4h)-one

24. 3h-pyrazol-3-one,2-(3,4-dimethyl Phenyl)-2,4-dihydro-5-methyl-

2.3 Create Date

2005-09-10

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄N₂O
Molecular Weight	202.25 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
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	32.7 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