3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114073
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(cc(nn1C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-14-10(12(15)16)7-9(13-14)8-5-3-4-6-11(8)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: MDRJMGRQVWMWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxyphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(2-methoxyphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid; 3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11982956
• PubChem SID: 162100198
• PubChem CID: 20109898

CALCULATED PROPERTIES

• Acid pKa: 3.2737129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35630262
• LogD (pH = 7.4): -1.5779978
• Log P: 1.8540944
• Molar Refractivity: 73.3225 cm^3
• Polarizability: 24.702444 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.433

Product Information

• Purity: 95+%