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

• ChemBase ID: 121091
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(c2c(OC)cccc2)n[nH]c1)C(=O)O
• Canonical SMILES: COc1ccccc1c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-9-5-3-2-4-7(9)10-8(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: QNZBKSMPPBMFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215444
• PubChem CID: 5200248

CALCULATED PROPERTIES

• Acid pKa: 3.3739562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30913675
• LogD (pH = 7.4): -1.6006974
• Log P: 1.8104172
• Molar Refractivity: 58.229 cm^3
• Polarizability: 22.942135 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true