3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid

C17H13ClN2O2 — CID 118409218

IUPAC3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O2/c1-11-2-3-12(17(21)22)8-16(11)13-9-19-20(10-13)15-6-4-14(18)5-7-15/h2-10H,1H3,(H,21,22)
InChIKeyZSDHVCWQJDPHCA-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.20
Rot. Bonds3

About 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid

3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid (PubChem CID 118409218) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
PubChem CID118409218
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O2/c1-11-2-3-12(17(21)22)8-16(11)13-9-19-20(10-13)15-6-4-14(18)5-7-15/h2-10H,1H3,(H,21,22)
InChIKeyZSDHVCWQJDPHCA-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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Related Compounds

3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
6-[1-(4-methylphenyl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 4236852
3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404797
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296
3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 134328481
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
CID 105405683
ethyl 2-[[5-[1-(4-chlorophenyl)pyrazol-4-yl]-3-hydroxy-4-methylpyridine-2-carbonyl]amino]acetate
CID 162731665
3-[1-[5-(1-carbamoylcyclopropyl)-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
CID 134325343
5-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 84688788

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid (CID 118409218) is 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid?
The InChIKey is ZSDHVCWQJDPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-2-3-12(17(21)22)8-16(11)13-9-19-20(10-13)15-6-4-14(18)5-7-15/h2-10H,1H3,(H,21,22).
What are the key properties of 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid?
3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic 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 3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 118409218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).