CAS 127892-62-0

1 2D Structure

CAS 127892-62-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-5-ethyl-2-methylpyrazole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(7(11)12)10(2)9-4/h3H2,1-2H3,(H,11,12)

2.1.3 InChI Key

NXAIFVHVBHMNJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=NN(C(=C1Cl)C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127892-62-0

2. 1h-pyrazole-5-carboxylic Acid, 4-chloro-3-ethyl-1-methyl-

3. 4-chloro-5-ethyl-2-methylpyrazole-3-carboxylic Acid

4. Schembl4768937

5. 4-chloro-3-ethyl-1-methyl-1h-pyrazole-5-carboxylicacid

6. 4-chloro-5-ethyl-2-methyl-2h-pyrazole-3-carboxylic Acid

7. Dtxsid60563848

8. Nxaifvhvbhmnjs-uhfffaoysa-n

9. Amy22090

10. Mfcd08459057

11. Akos006291223

12. Ds-14982

13. C3644

14. Cl 810,728

15. Cs-0094006

16. Ft-0762630

17. En300-373834

18. F16455

19. A805764

20. Z1198179718

21. 4-chloro -3-ethyl -1-methyl -1h-pyrazole-5-carboxylic Acid

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₇H₉ClN₂O₂
Molecular Weight	188.61 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.1
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

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