1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid

C17H13ClN2O2 — CID 2474221

IUPAC1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChIKeyZAKCTTNMDJMBQF-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.95
Rot. Bonds4

About 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid

1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid (PubChem CID 2474221) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid
PubChem CID2474221
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChIKeyZAKCTTNMDJMBQF-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid (CID 2474221) is 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is ZAKCTTNMDJMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid?
1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2474221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).