3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 236991
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(c2c(Cl)cccc2)n[nH]c1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-8-4-2-1-3-6(8)9-7(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: HXXALKIHVJHCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07367326
• PubChem SID: 164292901
• PubChem CID: 23005667

CALCULATED PROPERTIES

• Acid pKa: 3.3760753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4535092
• LogD (pH = 7.4): -0.8387474
• Log P: 2.572133
• Molar Refractivity: 56.5706 cm^3
• Polarizability: 22.31121 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%