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

• ChemBase ID: 56824
• Molecular Formular: C5H4ClN3O3
• Molecular Mass: 189.55656
• Monoisotopic Mass: 188.99411868
• SMILES: c1(c(n(nc1)C)C(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C(=O)Cl)C
• InChI: InChI=1S/C5H4ClN3O3/c1-8-4(5(6)10)3(2-7-8)9(11)12/h2H,1H3
• InChIKey: SRXRCBHJNPTZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421424
• PubChem SID: 162061587
• PubChem CID: 13248776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45200363
• LogD (pH = 7.4): 0.45200375
• Log P: 0.45200375
• Molar Refractivity: 53.2783 cm^3
• Polarizability: 14.877095 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false