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Also known as: 127892-62-0, 1h-pyrazole-5-carboxylic acid, 4-chloro-3-ethyl-1-methyl-, 4-chloro-5-ethyl-2-methylpyrazole-3-carboxylic acid, Schembl4768937, 4-chloro-3-ethyl-1-methyl-1h-pyrazole-5-carboxylicacid, 4-chloro-5-ethyl-2-methyl-2h-pyrazole-3-carboxylic acid
Molecular Formula
C7H9ClN2O2
Molecular Weight
188.61  g/mol
InChI Key
NXAIFVHVBHMNJS-UHFFFAOYSA-N

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 Weight 188.61 g/mol
Molecular Formula C7H9ClN2O2
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area55.1
Heavy Atom Count12
Formal Charge0
Complexity188
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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