3-(2,4-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 123467
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(cc(nn1C)c1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-15-11(13(16)17)7-10(14-15)9-5-4-8(18-2)6-12(9)19-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: BEPDQCCXTKPYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(2,4-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162217820
• PubChem CID: 812137

CALCULATED PROPERTIES

• Acid pKa: 3.2741566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5139254
• LogD (pH = 7.4): -1.7356583
• Log P: 1.696423
• Molar Refractivity: 79.7857 cm^3
• Polarizability: 27.230429 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true