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

• ChemBase ID: 264452
• Molecular Formular: C4H3F2N3O2
• Molecular Mass: 163.0823264
• Monoisotopic Mass: 163.01933279
• SMILES: c1([N+](=O)[O-])cn(nc1)C(F)F
• Canonical SMILES: FC(n1ncc(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C4H3F2N3O2/c5-4(6)8-2-3(1-7-8)9(10)11/h1-2,4H
• InChIKey: VCURCUIEDUUUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967412
• PubChem SID: 164320362
• PubChem CID: 7017245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.267848
• LogD (pH = 7.4): 1.2678483
• Log P: 1.2678483
• Molar Refractivity: 42.295 cm^3
• Polarizability: 10.877296 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%