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

• ChemBase ID: 57647
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1cc(c(n1CC)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C)CC
• InChI: InChI=1S/C6H9N3O2/c1-3-8-5(2)6(4-7-8)9(10)11/h4H,3H2,1-2H3
• InChIKey: KSTMVJNKTKVOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969212
• PubChem SID: 162062410
• PubChem CID: 7017518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8974539
• LogD (pH = 7.4): 0.89745927
• Log P: 0.8974593
• Molar Refractivity: 52.1844 cm^3
• Polarizability: 14.465965 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false