1-(chloromethyl)-4-nitro-1H-pyrazole

• ChemBase ID: 26954
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1([N+](=O)[O-])cn(nc1)CCl
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CCl
• InChI: InChI=1S/C4H4ClN3O2/c5-3-7-2-4(1-6-7)8(9)10/h1-2H,3H2
• InChIKey: VOMLVVLUSBRAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(chloromethyl)-4-nitropyrazole
• Synonyms: 1-(Chloromethyl)-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD03423394
• PubChem SID: 160990261
• PubChem CID: 3988558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9548461
• LogD (pH = 7.4): 0.95484704
• Log P: 0.95484704
• Molar Refractivity: 46.9255 cm^3
• Polarizability: 12.933817 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