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

• ChemBase ID: 122138
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(n(nc(c1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C9H14N2O2/c1-4-11-8(6-7(3)10-11)9(12)13-5-2/h6H,4-5H2,1-3H3
• InChIKey: NTZFLNAMFHICLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-ethyl-5-methylpyrazole-3-carboxylate
• Synonyms: ethyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 50920-64-4
• MDL Number: MFCD00159650
• PubChem SID: 162216491
• PubChem CID: 4154753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1695247
• LogD (pH = 7.4): 1.1695695
• Log P: 1.1695701
• Molar Refractivity: 60.9529 cm^3
• Polarizability: 18.796974 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%