ethyl 5-ethyl-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 812046
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(nc(cc1CC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(n1)C)CC
• InChI: InChI=1S/C9H14N2O2/c1-4-7-6-8(10-11(7)3)9(12)13-5-2/h6H,4-5H2,1-3H3
• InChIKey: KSERUIWILZNIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethyl-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-ethyl-1-methylpyrazole-3-carboxylate
• Synonyms: ETHYL 5-ETHYL-1-METHYL-1H-PYRAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 165744-14-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.669324
• LogD (pH = 7.4): 1.6693249
• Log P: 1.6693249
• Molar Refractivity: 61.037 cm^3
• Polarizability: 18.801386 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%