CAS 1297537-45-1

1 2D Structure

CAS 1297537-45-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetyl-1H-pyrazole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)

2.1.3 InChI Key

HFBWRCZRDIVAMQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=NNC(=C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

7943Q8X59W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1297537-45-1

2. 5-acetyl-1h-pyrazole-3-carboxylic Acid

3. 949034-45-1

4. 1h-pyrazole-3-carboxylic Acid, 5-acetyl-

5. Chembrdg-bb 4005123

6. Mfcd05864511

7. 5-acetylpyrazole-3-carboxylic Acid

8. 5-acetyl-2h-pyrazole-3-carboxylic Acid

9. Chembl391390

10. Schembl1815487

11. Schembl12168148

12. Dtxsid50587972

13. Mfcd09028402

14. Stk693416

15. Akos005174399

16. Akos005604772

17. 5-acetyl-1h-pyrazole-3-carboxylicacid

18. 7943q8x59w

19. As-64566

20. Sy081850

21. Cs-0037190

22. Ft-0683822

23. En300-268766

24. W11729

25. 3-acetyl-1h-pyrazole-5-carboxylic Acid, Aldrichcpr

2.4 Create Date

2007-11-13

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₂O₃
Molecular Weight	154.12 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83
Heavy Atom Count	11
Formal Charge	0
Complexity	192
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

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CAS 1297537-45-1

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