1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

C12H4Cl2F9N3S2 — CID 140523190

IUPAC1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(CF)c1SC(F)(F)F
InChIInChI=1S/C12H4Cl2F9N3S2/c13-6-1-5(28(19,20,21,22)23)2-7(14)10(6)26-9(3-15)11(8(4-24)25-26)27-12(16,17)18/h1-2H,3H2
InChIKeyGRYKHZRTQUMJSH-UHFFFAOYSA-N
MW496.21 g/mol
LogP7.79
Rot. Bonds4

About 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 140523190) has the molecular formula C12H4Cl2F9N3S2 and a molecular weight of 496.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID140523190
Molecular FormulaC12H4Cl2F9N3S2
Molecular Weight496.21 g/mol
Exact Mass494.91
IUPAC Name1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(CF)c1SC(F)(F)F
InChIInChI=1S/C12H4Cl2F9N3S2/c13-6-1-5(28(19,20,21,22)23)2-7(14)10(6)26-9(3-15)11(8(4-24)25-26)27-12(16,17)18/h1-2H,3H2
InChIKeyGRYKHZRTQUMJSH-UHFFFAOYSA-N
XLogP7.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.21
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 140523190) is 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(CF)c1SC(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is GRYKHZRTQUMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F9N3S2/c13-6-1-5(28(19,20,21,22)23)2-7(14)10(6)26-9(3-15)11(8(4-24)25-26)27-12(16,17)18/h1-2H,3H2.
What are the key properties of 1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 496.21 g/mol, XLogP of 7.79, 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-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 140523190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).