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

C13H5Cl2F6N3S — CID 118070164

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF
InChIInChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2
InChIKeyXIYFKQBLCJUFPJ-UHFFFAOYSA-N
MW420.17 g/mol
LogP6.03
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 118070164) has the molecular formula C13H5Cl2F6N3S and a molecular weight of 420.17 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID118070164
Molecular FormulaC13H5Cl2F6N3S
Molecular Weight420.17 g/mol
Exact Mass418.95
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF
InChIInChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2
InChIKeyXIYFKQBLCJUFPJ-UHFFFAOYSA-N
XLogP6.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fipronil
CID 3352
Fipronil sulfone
CID 3078139
Ethiprole
CID 9930667
Fipronil sulfide
CID 9953940
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylthiopyrazole-4-carbonitrile
CID 2741098
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile
CID 71452662
Fipronil, (S)-
CID 15278225
Fipronil, (R)-
CID 15278226
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(2,2,2-trifluoroethyl)sulfanyl]-1H-pyrazole-3-carbonitrile
CID 11201384
2,6-Dichloro-4-(trifl uoromethyl)phenyl-3,4-cyano-4-trifluoromethylsulphinylpyrazole
CID 10047838
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-methylsulfinylpyrazole
CID 10861895
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-methylthiopyrazole
CID 18005433

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 118070164) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is XIYFKQBLCJUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 420.17 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 118070164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).