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

• ChemBase ID: 246449
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(cc(n1c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-7-11(12(15)16)13-14(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,15,16)
• InChIKey: AONXPDKLYJASOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443790
• PubChem SID: 164302359
• PubChem CID: 22831891

CALCULATED PROPERTIES

• Acid pKa: 3.1681972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16392423
• LogD (pH = 7.4): -1.3066947
• Log P: 2.1443877
• Molar Refractivity: 62.9168 cm^3
• Polarizability: 24.031462 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%