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

• ChemBase ID: 66400
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: [nH]1nc(cc1c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: XJZLQBGNAQXXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 595610-50-7
• MDL Number: MFCD05170019; MFCD09853449
• PubChem SID: 162032138
• PubChem CID: 4430637

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.18276857
• LogD (pH = 7.4): -0.95911264
• Log P: 2.492134
• Molar Refractivity: 56.4481 cm^3
• Polarizability: 22.293667 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1670551
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.727
• Hydrophobicity(logP): 3.366

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%