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

• ChemBase ID: 114068
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(n(nc(c1)c1ccc(cc1)OCC)C)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-3-18-10-6-4-9(5-7-10)11-8-12(13(16)17)15(2)14-11/h4-8H,3H2,1-2H3,(H,16,17)
• InChIKey: ATLYDGJDRLAJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652626
• PubChem SID: 162098882
• PubChem CID: 33675866

CALCULATED PROPERTIES

• Acid pKa: 3.27813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0013073198
• LogD (pH = 7.4): -1.2210153
• Log P: 2.2109022
• Molar Refractivity: 78.0711 cm^3
• Polarizability: 26.534857 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.776

Product Information

• Purity: 95+%