1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 81296
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1(c2ccc(cc2)Cl)c(c(cn1)C(=O)O)C
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
• InChIKey: OAPQKGGVDCZENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 4-Carboxy-1-(4-chlorophenyl)-5-methyl-1H-pyrazole; 4-Chloro-(4-carboxy-5-methyl-1H-pyrazol-1-yl)benzene; 1-(4-Chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 187998-35-2
• MDL Number: MFCD01566260
• PubChem SID: 162068415
• PubChem CID: 2777166

CALCULATED PROPERTIES

• Acid pKa: 3.2526655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27860415
• LogD (pH = 7.4): -0.91827035
• Log P: 2.5202532
• Molar Refractivity: 61.6304 cm^3
• Polarizability: 23.383917 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C
• Hydrophobicity(logP): 3.048

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%