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

• ChemBase ID: 283346
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(cn(nc1C)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9ClN2O2/c1-7-10(11(15)16)6-14(13-7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
• InChIKey: PQTBLOSRHVZLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11102628
• PubChem SID: 180668877
• PubChem CID: 22227958

CALCULATED PROPERTIES

• Acid pKa: 3.2395346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17156906
• LogD (pH = 7.4): -0.9939397
• Log P: 2.2962904
• Molar Refractivity: 61.0722 cm^3
• Polarizability: 23.382423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%