4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid

C20H19ClN2O2 — CID 174501647

IUPAC4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid
SMILESCCCCc1cn(-c2cccc(-c3ccccc3)c2Cl)nc1C(=O)O
InChIInChI=1S/C20H19ClN2O2/c1-2-3-8-15-13-23(22-19(15)20(24)25)17-12-7-11-16(18(17)21)14-9-5-4-6-10-14/h4-7,9-13H,2-3,8H2,1H3,(H,24,25)
InChIKeyFKZBQWANQSKLSD-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.23
Rot. Bonds6

About 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid

4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid (PubChem CID 174501647) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid
PubChem CID174501647
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid
SMILESCCCCc1cn(-c2cccc(-c3ccccc3)c2Cl)nc1C(=O)O
InChIInChI=1S/C20H19ClN2O2/c1-2-3-8-15-13-23(22-19(15)20(24)25)17-12-7-11-16(18(17)21)14-9-5-4-6-10-14/h4-7,9-13H,2-3,8H2,1H3,(H,24,25)
InChIKeyFKZBQWANQSKLSD-UHFFFAOYSA-N
XLogP5.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid (CID 174501647) is 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid is CCCCc1cn(-c2cccc(-c3ccccc3)c2Cl)nc1C(=O)O.
What is the InChIKey of 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is FKZBQWANQSKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-2-3-8-15-13-23(22-19(15)20(24)25)17-12-7-11-16(18(17)21)14-9-5-4-6-10-14/h4-7,9-13H,2-3,8H2,1H3,(H,24,25).
What are the key properties of 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid?
4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 354.84 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 174501647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).