1-ethyl-4-nitro-1H-pyrazole

• ChemBase ID: 57644
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1cc(cn1CC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC
• InChI: InChI=1S/C5H7N3O2/c1-2-7-4-5(3-6-7)8(9)10/h3-4H,2H2,1H3
• InChIKey: LQPXKEBIYOXPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-nitropyrazole
• Synonyms: 1-Ethyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 58793-45-6
• MDL Number: MFCD08559107
• PubChem SID: 162062407
• PubChem CID: 12565213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69789755
• LogD (pH = 7.4): 0.69789803
• Log P: 0.69789803
• Molar Refractivity: 46.0305 cm^3
• Polarizability: 12.722224 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%