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

• ChemBase ID: 236990
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(n[nH]c1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-3-1-2-6(4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: NRLXVXJRFCKANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07367327
• PubChem SID: 164292900
• PubChem CID: 23005666

CALCULATED PROPERTIES

• Acid pKa: 3.382464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45467326
• LogD (pH = 7.4): -0.8384491
• Log P: 2.572133
• Molar Refractivity: 56.5706 cm^3
• Polarizability: 22.296663 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%