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

• ChemBase ID: 122137
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(nn(c(c1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C9H14N2O2/c1-4-11-7(3)6-8(10-11)9(12)13-5-2/h6H,4-5H2,1-3H3
• InChIKey: UMXRSKKACFNPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216490
• PubChem CID: 16394811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5036095
• LogD (pH = 7.4): 1.5036104
• Log P: 1.5036104
• Molar Refractivity: 61.2616 cm^3
• Polarizability: 18.801727 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true