ethyl 1-(4-methoxyphenyl)-3-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 811451
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(nc(cc1C(=O)OCC)C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C14H16N2O3/c1-4-19-14(17)13-9-10(2)15-16(13)11-5-7-12(18-3)8-6-11/h5-9H,4H2,1-3H3
• InChIKey: JMULFDKDMXDQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methoxyphenyl)-3-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-5-methylpyrazole-3-carboxylate
• Synonyms: ETHYL 1-(4-METHOXYPHENYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 218632-36-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3130305
• LogD (pH = 7.4): 2.313049
• Log P: 2.3130493
• Molar Refractivity: 72.1258 cm^3
• Polarizability: 27.95245 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%