3-(difluoromethyl)-4-nitro-5-phenyl-1H-pyrazole

• ChemBase ID: 97679
• Molecular Formular: C10H7F2N3O2
• Molecular Mass: 239.1782864
• Monoisotopic Mass: 239.05063292
• SMILES: [nH]1nc(c(c1c1ccccc1)[N+](=O)[O-])C(F)F
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(F)F)c1ccccc1
• InChI: InChI=1S/C10H7F2N3O2/c11-10(12)8-9(15(16)17)7(13-14-8)6-4-2-1-3-5-6/h1-5,10H,(H,13,14)
• InChIKey: KUGNZJQBVWLMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-4-nitro-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(difluoromethyl)-4-nitro-5-phenyl-1H-pyrazole
• Synonyms: 3-Difluoromethyl-4-nitro-5-phenylpyrazole

Database IDs

• MDL Number: MFCD04039284
• PubChem SID: 162084264
• PubChem CID: 2782521

CALCULATED PROPERTIES

• Acid pKa: 7.789655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3285155
• LogD (pH = 7.4): 2.1864808
• Log P: 2.3306847
• Molar Refractivity: 56.8141 cm^3
• Polarizability: 21.31382 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant