CAS 176969-34-9

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Also known as: 176969-34-9, 1h-pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid, 3-difluoromethyl-1-methylpyrazole-4-carboxylic acid, 1-methyl-3-(difluoromethyl)-1h-pyrazole-4-carboxylic acid, 20527oan56

Molecular Formula

C₆H₆F₂N₂O₂

Molecular Weight

176.12 g/mol

InChI Key

RLOHOBNEYHBZID-UHFFFAOYSA-N

FDA UNII

20527OAN56

1 2D Structure

CAS 176969-34-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

2.1.2 InChI

InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)

2.1.3 InChI Key

RLOHOBNEYHBZID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(C(=N1)C(F)F)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

20527OAN56

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 176969-34-9

2. 1h-pyrazole-4-carboxylic Acid, 3-(difluoromethyl)-1-methyl-

3. 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic Acid

4. 3-difluoromethyl-1-methylpyrazole-4-carboxylic Acid

5. 1-methyl-3-(difluoromethyl)-1h-pyrazole-4-carboxylic Acid

6. 20527oan56

7. 3-difluoromethyl-1-methyl-1h-pyrazol-4-carboxylic Acid

8. Unii-20527oan56

9. Ec 700-093-4

10. Schembl20141

11. Amy3641

12. Dtxsid80597105

13. Fluxapyroxad Metabolite M700f001

14. Bcp06762

15. Mfcd11865267

16. Stl583998

17. Zinc40435261

18. Akos015908989

19. Cs-w021775

20. Sb21896

21. Ac-27621

22. As-10658

23. Db-065171

24. D4949

25. Ft-0686495

26. Fluxapyroxad (bas 700 F)-tp Csaa798670

27. A851862

28. Difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic Acid

29. Q27253425

30. 3-difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic Acid

31. F8889-4430

32. 1h-pyrazole-4-carboxylicacid,3-(difluoromethyl)-1-methyl-

33. 3-difluoromethyl-1-methyl-1h-pyrazol-4-ylcarboxylic Acid

34. 3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxylicacid

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₆H₆F₂N₂O₂
Molecular Weight	176.12 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	176.03973376 g/mol
Monoisotopic Mass	176.03973376 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
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