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

• ChemBase ID: 54243
• Molecular Formular: C5H4F3N3O2
• Molecular Mass: 195.0993696
• Monoisotopic Mass: 195.02556104
• SMILES: C(c1c([N+](=O)[O-])c([nH]n1)C)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O2/c1-2-3(11(12)13)4(10-9-2)5(6,7)8/h1H3,(H,9,10)
• InChIKey: MZVQCTATYLWIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-nitro-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 5-Methyl-4-nitro-3-trifluoromethyl-1H-pyrazole; 5-Methyl-4-nitro-3-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00156055
• PubChem SID: 162059006
• PubChem CID: 2775460

CALCULATED PROPERTIES

• Acid pKa: 8.504986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6802554
• LogD (pH = 7.4): 1.6486765
• Log P: 1.6806741
• Molar Refractivity: 37.8215 cm^3
• Polarizability: 12.566891 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%