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

• ChemBase ID: 233131
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(n(nc1C)Cc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: QHVTWKGAGKEAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660493
• PubChem SID: 164289041
• PubChem CID: 3857989

CALCULATED PROPERTIES

• Acid pKa: 1.9726939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18922538
• LogD (pH = 7.4): -0.84361815
• Log P: 2.103764
• Molar Refractivity: 81.6126 cm^3
• Polarizability: 26.114557 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%