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

• ChemBase ID: 35527
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-9-4-3-7(5-10(9)18-2)11-8(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: BPEKIIXCDLHWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06809632
• PubChem SID: 160998834
• PubChem CID: 5200246

CALCULATED PROPERTIES

• Acid pKa: 3.383889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46475598
• LogD (pH = 7.4): -1.7578449
• Log P: 1.6527458
• Molar Refractivity: 64.6922 cm^3
• Polarizability: 25.4697 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false