1-ethyl-4-nitro-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 56819
• Molecular Formular: C6H6ClN3O3
• Molecular Mass: 203.58314
• Monoisotopic Mass: 203.00976875
• SMILES: c1(c(n(nc1)CC)C(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C(=O)Cl)CC
• InChI: InChI=1S/C6H6ClN3O3/c1-2-9-5(6(7)11)4(3-8-9)10(12)13/h3H,2H2,1H3
• InChIKey: SEGMBFUPXYZVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-nitro-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 2-ethyl-4-nitropyrazole-3-carbonyl chloride
• Synonyms: 1-Ethyl-4-nitro-1H-pyrazole-5-carbonyl chloride

Database IDs

• MDL Number: MFCD03421432
• PubChem SID: 162061582
• PubChem CID: 46779642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8088116
• LogD (pH = 7.4): 0.80881166
• Log P: 0.80881166
• Molar Refractivity: 58.0269 cm^3
• Polarizability: 16.668316 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false