3-{3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}propanoic acid

• ChemBase ID: 271279
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H20N2O2/c1-11-4-6-14(7-5-11)10-18-13(3)15(12(2)17-18)8-9-16(19)20/h4-7H,8-10H2,1-3H3,(H,19,20)
• InChIKey: RIBXPUZXSXJILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl}propanoic acid
• Synonyms: 3-{3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD13706549
• PubChem SID: 164327189
• PubChem CID: 43471142

CALCULATED PROPERTIES

• Acid pKa: 4.3463593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8040966
• LogD (pH = 7.4): 0.074230954
• Log P: 2.7858107
• Molar Refractivity: 90.265 cm^3
• Polarizability: 29.809975 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%