5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C17H13ClN2O2 — CID 3730168

IUPAC5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11-6-8-12(9-7-11)20-16(10-15(19-20)17(21)22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,21,22)
InChIKeyYRFSTEWFLFBHNA-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.20
Rot. Bonds3

About 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid

5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 3730168) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID3730168
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-11-6-8-12(9-7-11)20-16(10-15(19-20)17(21)22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,21,22)
InChIKeyYRFSTEWFLFBHNA-UHFFFAOYSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 3730168) is 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is YRFSTEWFLFBHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-6-8-12(9-7-11)20-16(10-15(19-20)17(21)22)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,21,22).
What are the key properties of 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 3730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).