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

• ChemBase ID: 120872
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-7-3-4-8(10(5-7)18-2)11-9(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WQYRQAVCFMRHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215225
• PubChem CID: 28948781

CALCULATED PROPERTIES

• Acid pKa: 3.375014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46681377
• LogD (pH = 7.4): -1.7583694
• Log P: 1.6527458
• Molar Refractivity: 64.6922 cm^3
• Polarizability: 25.472313 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true