3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 14723
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-4-2-1-3-6(7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: YECLPKDINYXXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2-Chlorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(2-Chloro-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 890621-13-3
• MDL Number: MFCD04327495
• PubChem SID: 160978030
• PubChem CID: 646303

CALCULATED PROPERTIES

• Acid pKa: 3.1657484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18183374
• LogD (pH = 7.4): -0.9592681
• Log P: 2.492134
• Molar Refractivity: 56.4481 cm^3
• Polarizability: 22.305555 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Partition Coefficient: 2.688
• Hydrophobicity(logP): 3.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%