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

• ChemBase ID: 168960
• Molecular Formular: C12H4Cl2F6N4S
• Molecular Mass: 421.1483792
• Monoisotopic Mass: 419.94379183
• SMILES: c1(c(c(n(n1)c1c(cc(cc1Cl)C(F)(F)F)Cl)N)SC(F)(F)F)C#N
• Canonical SMILES: N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
• InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]pyrazole-3-carbonitrile
• Synonyms: 1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-amino-4-(trifluoromethylthio)pyrazole; 5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylthio-1H-pyrazole- 3-carbonitrile; MB 45950; 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(trifluoromethylthio)pyrazole; Fipronil Sulfide

Database IDs

• CAS Number: 120067-83-6
• PubChem SID: 162263092
• PubChem CID: 9953940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6160364
• LogD (pH = 7.4): 5.6160398
• Log P: 5.6160398
• Molar Refractivity: 82.2918 cm^3
• Polarizability: 30.139534 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F342210

Fipronil Sulfide is a degradation product of the insecticide Fipronil (F342200).

REFERENCES

• Mulrooney, J.E. et al.: J. Econ. Entomol., 92, 1364 (1999)
• Ying, G.-G. et al.: Austral. J. Sci., 40, 1095 (1999)
• Doran, G. et al.: J. Agric. Food. Chem., 57, 10296 (1999)