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

• ChemBase ID: 307185
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-3-7(5-8)10-9(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: VVUVPSNFYCNORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879996-71-1
• MDL Number: MFCD07357452

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30707473
• LogD (pH = 7.4): -1.6001737
• Log P: 1.8104172
• Molar Refractivity: 58.229 cm^3
• Polarizability: 22.938046 Å^3
• Polar Surface Area: 75.21 Å^2