ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate

• ChemBase ID: 122139
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: c1(c(n(nc1C)CC)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1n(CC)nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O4/c1-4-11-8(9(13)16-5-2)7(12(14)15)6(3)10-11/h4-5H2,1-3H3
• InChIKey: OYXIKFCQVWSVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-ethyl-5-methyl-4-nitropyrazole-3-carboxylate
• Synonyms: ethyl 1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162216492
• PubChem CID: 16394812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1095529
• LogD (pH = 7.4): 1.1095542
• Log P: 1.1095542
• Molar Refractivity: 68.2776 cm^3
• Polarizability: 20.81552 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true