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

C13H6Cl2F6N4S — CID 11201384

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SCC(F)(F)F
InChIInChI=1S/C13H6Cl2F6N4S/c14-6-1-5(13(19,20)21)2-7(15)9(6)25-11(23)10(8(3-22)24-25)26-4-12(16,17)18/h1-2H,4,23H2
InChIKeyAJHJADVQTKSNER-UHFFFAOYSA-N
MW435.18 g/mol
LogP5.31
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 11201384) has the molecular formula C13H6Cl2F6N4S and a molecular weight of 435.18 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID11201384
Molecular FormulaC13H6Cl2F6N4S
Molecular Weight435.18 g/mol
Exact Mass433.96
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SCC(F)(F)F
InChIInChI=1S/C13H6Cl2F6N4S/c14-6-1-5(13(19,20)21)2-7(15)9(6)25-11(23)10(8(3-22)24-25)26-4-12(16,17)18/h1-2H,4,23H2
InChIKeyAJHJADVQTKSNER-UHFFFAOYSA-N
XLogP5.31
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile (CID 11201384) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SCC(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is AJHJADVQTKSNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N4S/c14-6-1-5(13(19,20)21)2-7(15)9(6)25-11(23)10(8(3-22)24-25)26-4-12(16,17)18/h1-2H,4,23H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 435.18 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 11201384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).