1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

C17H13ClN2O2 — CID 53433078

IUPAC1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)11-20-16(17(21)22)10-15(19-20)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)
InChIKeyXYVZCWIBFHZVES-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.95
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 53433078) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID53433078
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)11-20-16(17(21)22)10-15(19-20)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)
InChIKeyXYVZCWIBFHZVES-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

Analyze 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (CID 53433078) is 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is XYVZCWIBFHZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)11-20-16(17(21)22)10-15(19-20)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-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-[(4-chlorophenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 53433078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).