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

• ChemBase ID: 72017
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(cc(n1)[N+](=O)[O-])C)CC
• Canonical SMILES: CCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H9N3O2/c1-3-8-5(2)4-6(7-8)9(10)11/h4H,3H2,1-2H3
• InChIKey: RGIIPEUVPVNVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103858
• PubChem CID: 17024643

CALCULATED PROPERTIES

• Molar Refractivity: 52.4979 cm^3
• Polarizability: 14.473413 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4919169
• LogD (pH = 7.4): 1.4919169
• Log P: 1.4919169

PROPERTIES

Safety Information

• Storage Warning: IRRITANT