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

C13H2Cl2F9N3S — CID 22618469

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1SC(F)(F)F
InChIInChI=1S/C13H2Cl2F9N3S/c14-6-1-4(11(16,17)18)2-7(15)8(6)27-10(28-13(22,23)24)5(3-25)9(26-27)12(19,20)21/h1-2H
InChIKeyDUQJDLWJCFFWKL-UHFFFAOYSA-N
MW474.14 g/mol
LogP6.70
Rot. Bonds2

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile (PubChem CID 22618469) has the molecular formula C13H2Cl2F9N3S and a molecular weight of 474.14 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
PubChem CID22618469
Molecular FormulaC13H2Cl2F9N3S
Molecular Weight474.14 g/mol
Exact Mass472.92
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1SC(F)(F)F
InChIInChI=1S/C13H2Cl2F9N3S/c14-6-1-4(11(16,17)18)2-7(15)8(6)27-10(28-13(22,23)24)5(3-25)9(26-27)12(19,20)21/h1-2H
InChIKeyDUQJDLWJCFFWKL-UHFFFAOYSA-N
XLogP6.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.14
LogP ≤ 56.70
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-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile (CID 22618469) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1SC(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile?
The InChIKey is DUQJDLWJCFFWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl2F9N3S/c14-6-1-4(11(16,17)18)2-7(15)8(6)27-10(28-13(22,23)24)5(3-25)9(26-27)12(19,20)21/h1-2H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile has a molecular weight of 474.14 g/mol, XLogP of 6.70, 2 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]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 22618469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).