5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile

• ChemBase ID: 168959
• Molecular Formular: C12H4Cl2F6N4
• Molecular Mass: 389.0833792
• Monoisotopic Mass: 387.97172083
• SMILES: c1(c(c(n(n1)c1c(cc(cc1Cl)C(F)(F)F)Cl)N)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
• InChIKey: JWKXVHLIRTVXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
• Synonyms: 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile; Desulfinylfipronil; MB 46513; Fipronil Desulfinyl

Database IDs

• CAS Number: 205650-65-3
• PubChem SID: 162263091
• PubChem CID: 22673275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.52516
• LogD (pH = 7.4): 4.525162
• Log P: 4.525162
• Molar Refractivity: 75.28 cm^3
• Polarizability: 27.105274 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F342205

Fipronil Desulfinyl is a photodegradation product of Fipronil (F342200).

REFERENCES

• Ngim, K.K. et al.: J. Agric. Food Chem., 48, 4661 (2000)
• Mulrooney, J.E. et al.: J. Econ. Entomol., 92, 1364 (2000)
• Konwick, B.J. et al.: Environ. Toxicol. Chem., 24, 2350 (2000)