1-(4-nitrophenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 96481
• Molecular Formular: C11H5F6N3O2
• Molecular Mass: 325.1667192
• Monoisotopic Mass: 325.02859574
• SMILES: n1(c2ccc(cc2)[N+](=O)[O-])c(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6N3O2/c12-10(13,14)8-5-9(11(15,16)17)19(18-8)6-1-3-7(4-2-6)20(21)22/h1-5H
• InChIKey: XEFXXMHTSAVUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-nitrophenyl)-3,5-bis(trifluoromethyl)pyrazole
• Synonyms: 1-(4-Nitrophenyl)-3,5-di(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00220956
• PubChem SID: 162083130
• PubChem CID: 2781579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.060597
• LogD (pH = 7.4): 4.060597
• Log P: 4.060597
• Molar Refractivity: 63.1973 cm^3
• Polarizability: 22.190584 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant