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

• ChemBase ID: 114083
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(n(nc(c1)c1cc(c(cc1)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O4/c1-15-10(13(16)17)7-9(14-15)8-4-5-11(18-2)12(6-8)19-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: OTYUTHSFDOYVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12212401
• PubChem SID: 162099635
• PubChem CID: 13370518

CALCULATED PROPERTIES

• Log P: 1.696423
• Molar Refractivity: 79.7857 cm^3
• Polarizability: 27.227837 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2773762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51324356
• LogD (pH = 7.4): -1.7355106

PROPERTIES

Physical Property

• Partition Coefficient: 1.17774

Product Information

• Purity: 95+%