3-(2-methoxy-5-methylphenyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282991
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(nn(c1)CC(C)C)c1c(ccc(c1)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1nn(cc1C(=O)O)CC(C)C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)8-18-9-13(16(19)20)15(17-18)12-7-11(3)5-6-14(12)21-4/h5-7,9-10H,8H2,1-4H3,(H,19,20)
• InChIKey: JMVYWDJCUUUZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxy-5-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• Synonyms: 3-(2-methoxy-5-methylphenyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13464664
• PubChem SID: 180668522
• PubChem CID: 43145849

CALCULATED PROPERTIES

• Acid pKa: 3.3673534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5682474
• LogD (pH = 7.4): 0.2796885
• Log P: 3.6918178
• Molar Refractivity: 92.2304 cm^3
• Polarizability: 31.987743 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%