3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114046
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: c1(cc(n[nH]1)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: FYERHXVYCMXLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3,4,5-trimethoxyphenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11984632
• PubChem SID: 162100187
• PubChem CID: 4209130

CALCULATED PROPERTIES

• Acid pKa: 3.4903367
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5899302
• LogD (pH = 7.4): -1.9641887
• Log P: 1.4150758
• Molar Refractivity: 71.0329 cm^3
• Polarizability: 28.012966 Å^3
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.53948

Product Information

• Purity: 95+%