3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 278153
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(nn(c1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1nn(cc1C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-14-7-9(12(15)16)11(13-14)8-5-3-4-6-10(8)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: HIDZSJYPLNSYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180226
• PubChem SID: 164334063
• PubChem CID: 39095951

CALCULATED PROPERTIES

• Acid pKa: 3.3682735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18900292
• LogD (pH = 7.4): -1.4779176
• Log P: 1.9340932
• Molar Refractivity: 73.445 cm^3
• Polarizability: 24.701582 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%