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

• ChemBase ID: 261829
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: YCSXAOLUTJUXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951096
• PubChem SID: 164317739
• PubChem CID: 21105014

CALCULATED PROPERTIES

• Acid pKa: 3.4158854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24579981
• LogD (pH = 7.4): -1.0788293
• Log P: 2.3206918
• Molar Refractivity: 56.4807 cm^3
• Polarizability: 21.638521 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%