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

• ChemBase ID: 122208
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n(nc(c1)C)CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1CCC)C
• InChI: InChI=1S/C10H16N2O2/c1-4-6-12-9(7-8(3)11-12)10(13)14-5-2/h7H,4-6H2,1-3H3
• InChIKey: OPDLMFFGOHZYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216561
• PubChem CID: 16394837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6920474
• LogD (pH = 7.4): 1.6920918
• Log P: 1.6920924
• Molar Refractivity: 65.4769 cm^3
• Polarizability: 20.630617 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true