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

C16H12Cl2F6N4S2 — CID 11591562

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESCSCCN(C)c1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12Cl2F6N4S2/c1-27(3-4-29-2)14-13(30-16(22,23)24)11(7-25)26-28(14)12-9(17)5-8(6-10(12)18)15(19,20)21/h5-6H,3-4H2,1-2H3
InChIKeyWXSZCEAEPXLWFC-UHFFFAOYSA-N
MW509.33 g/mol
LogP6.48
Rot. Bonds6

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 11591562) has the molecular formula C16H12Cl2F6N4S2 and a molecular weight of 509.33 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID11591562
Molecular FormulaC16H12Cl2F6N4S2
Molecular Weight509.33 g/mol
Exact Mass507.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESCSCCN(C)c1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12Cl2F6N4S2/c1-27(3-4-29-2)14-13(30-16(22,23)24)11(7-25)26-28(14)12-9(17)5-8(6-10(12)18)15(19,20)21/h5-6H,3-4H2,1-2H3
InChIKeyWXSZCEAEPXLWFC-UHFFFAOYSA-N
XLogP6.48
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 11591562) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is CSCCN(C)c1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is WXSZCEAEPXLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F6N4S2/c1-27(3-4-29-2)14-13(30-16(22,23)24)11(7-25)26-28(14)12-9(17)5-8(6-10(12)18)15(19,20)21/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 509.33 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 11591562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).