5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 233132
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c(n(nc1C)Cc1ccc(cc1)C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C13H13ClN2O2/c1-8-3-5-10(6-4-8)7-16-12(14)11(13(17)18)9(2)15-16/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: UBKFCRWXEHRGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 5-chloro-3-methyl-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06654992
• PubChem SID: 164289042
• PubChem CID: 2560362

CALCULATED PROPERTIES

• Acid pKa: 3.1457093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36693108
• LogD (pH = 7.4): -0.7158684
• Log P: 2.573705
• Molar Refractivity: 81.2688 cm^3
• Polarizability: 26.31245 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%