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

• ChemBase ID: 97568
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: [nH]1nc(c(c1c1ccccc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)9-8(16(17)18)7(14-15-9)6-4-2-1-3-5-6/h1-5H,(H,14,15)
• InChIKey: FAHRYEXMSLOYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-nitro-3-phenyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-Nitro-3-trifluoromethyl-5-phenylpyrazole

Database IDs

• MDL Number: MFCD00156059
• PubChem SID: 162084168
• PubChem CID: 2782553

CALCULATED PROPERTIES

• Acid pKa: 7.6444407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0453124
• LogD (pH = 7.4): 2.8585603
• Log P: 3.0483394
• Molar Refractivity: 57.6855 cm^3
• Polarizability: 21.178234 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant