3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114948
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(c(n[nH]1)c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-7-10(13-14-11(7)12(15)16)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XLKACPLKPWEEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-4-methyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11656443
• PubChem SID: 162099797
• PubChem CID: 45496299

CALCULATED PROPERTIES

• Acid pKa: 3.3495576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10184346
• LogD (pH = 7.4): -1.1727831
• Log P: 2.2438397
• Molar Refractivity: 63.1477 cm^3
• Polarizability: 24.699116 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.311

Product Information

• Purity: 95+%