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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 71002-09-0, Zk-76604, Zk 76 604, Fwy2578lp5, 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic acid, Zk-76 604

Molecular Formula

C₁₇H₁₂ClFN₂O₂

Molecular Weight

330.7 g/mol

InChI Key

YAMFWQIVVMITPG-UHFFFAOYSA-N

FDA UNII

FWY2578LP5

1 2D Structure

Pirazolac

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic acid

2.1.2 InChI

InChI=1S/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)

2.1.3 InChI Key

YAMFWQIVVMITPG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=CN(N=C2CC(=O)O)C3=CC=C(C=C3)F)Cl

2.2 Other Identifiers

2.2.1 UNII

FWY2578LP5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-acetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 71002-09-0

2. Zk-76604

3. Zk 76 604

4. Fwy2578lp5

5. 2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic Acid

6. Zk-76 604

7. Pirazolaco

8. Pirazolacum

9. Pirazolacum [inn-latin]

10. Pirazolaco [inn-spanish]

11. Unii-fwy2578lp5

12. Pirazolac [usan:inn:ban]

13. Einecs 275-102-3

14. Pirazolac [inn]

15. Pirazolac [mi]

16. Pirazolac (usan/inn)

17. Pirazolac [usan]

18. Pirazolac [mart.]

19. Schembl153631

20. Chembl249446

21. Dtxsid00221233

22. 4-(p-chlorophenyl)-1-(p-fluorophenyl)pyrazole-3-acetic Acid

23. Zk 76604

24. Hy-100146

25. Cs-0018134

26. D05493

27. Q27278246

28. 1h-pyrazole-3-acetic Acid, 4-(4-chlorophenyl)-1-(4-fluorophenyl)-

29. [1-(4-fluorophenyl)-4-(4-chlorophenyl)-1h-pyrazol-3-yl]-acetic Acid

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂ClFN₂O₂
Molecular Weight	330.7 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	330.0571335 g/mol
Monoisotopic Mass	330.0571335 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	409
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