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

• ChemBase ID: 243741
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1c(ccn1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: DMRHUSUJIBVOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD10689377
• PubChem SID: 164299651
• PubChem CID: 14129376

CALCULATED PROPERTIES

• Acid pKa: 3.1649115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3959648
• LogD (pH = 7.4): -0.74493974
• Log P: 2.7065423
• Molar Refractivity: 56.1087 cm^3
• Polarizability: 21.633104 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%