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

• ChemBase ID: 114051
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(cc(nn1C)c1c(ccc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)c1cc(n(n1)C)C(=O)O)OC
• InChI: InChI=1S/C13H14N2O4/c1-15-11(13(16)17)7-10(14-15)9-6-8(18-2)4-5-12(9)19-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: ORJPPALIHWHKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631560
• PubChem SID: 162099507
• PubChem CID: 33675828

CALCULATED PROPERTIES

• Acid pKa: 3.2732778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51405555
• LogD (pH = 7.4): -1.7356868
• Log P: 1.696423
• Molar Refractivity: 79.7857 cm^3
• Polarizability: 27.233116 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.426

Product Information

• Purity: 95+%