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

• ChemBase ID: 286532
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c(n(nc1C)Cc1ccc(Cl)cc1)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: FCIMHJZZFLTNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12641461
• PubChem SID: 180672063
• PubChem CID: 43420875

CALCULATED PROPERTIES

• Acid pKa: 1.9726939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2798378
• LogD (pH = 7.4): -0.7529964
• Log P: 2.194375
• Molar Refractivity: 81.3762 cm^3
• Polarizability: 26.251883 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%