1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 53978
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: Cc1c(C(=O)O)c(n(n1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)
• InChIKey: LMIAUFPOUMFDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Chloro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid; 1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09741134
• PubChem SID: 162058741
• PubChem CID: 8077410

CALCULATED PROPERTIES

• Acid pKa: 3.2204895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20816372
• LogD (pH = 7.4): -0.8203279
• Log P: 2.231925
• Molar Refractivity: 66.2219 cm^3
• Polarizability: 25.140087 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.956

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%