5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

C11H4Cl3F3N4S — CID 10045767

IUPAC5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C11H4Cl3F3N4S/c12-4-1-5(13)8(6(14)2-4)21-10(19)9(7(3-18)20-21)22-11(15,16)17/h1-2H,19H2
InChIKeyKZSMHJSEKAVPHK-UHFFFAOYSA-N
MW387.60 g/mol
LogP4.90
Rot. Bonds2

About 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 10045767) has the molecular formula C11H4Cl3F3N4S and a molecular weight of 387.60 g/mol. Its IUPAC name is 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID10045767
Molecular FormulaC11H4Cl3F3N4S
Molecular Weight387.60 g/mol
Exact Mass385.92
IUPAC Name5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C11H4Cl3F3N4S/c12-4-1-5(13)8(6(14)2-4)21-10(19)9(7(3-18)20-21)22-11(15,16)17/h1-2H,19H2
InChIKeyKZSMHJSEKAVPHK-UHFFFAOYSA-N
XLogP4.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 10045767) is 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(F)F.
What is the InChIKey of 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is KZSMHJSEKAVPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F3N4S/c12-4-1-5(13)8(6(14)2-4)21-10(19)9(7(3-18)20-21)22-11(15,16)17/h1-2H,19H2.
What are the key properties of 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 387.60 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).