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

• ChemBase ID: 114052
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c1(n(nc(c1)c1cc(c(c(c1)OC)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O5/c1-16-10(14(17)18)7-9(15-16)8-5-11(19-2)13(21-4)12(6-8)20-3/h5-7H,1-4H3,(H,17,18)
• InChIKey: SQJXUKDXSFZCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652623
• PubChem SID: 162098874
• PubChem CID: 33675831

CALCULATED PROPERTIES

• Acid pKa: 3.276684
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6709876
• LogD (pH = 7.4): -1.893198
• Log P: 1.5387518
• Molar Refractivity: 86.2489 cm^3
• Polarizability: 29.768234 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.92048

Product Information

• Purity: 95+%