5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

C11H4BrCl4FN4S — CID 10027469

IUPAC5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Br
InChIInChI=1S/C11H4BrCl4FN4S/c12-11(16,17)22-9-7(3-18)20-21(10(9)19)8-5(14)1-4(13)2-6(8)15/h1-2H,19H2
InChIKeyUTWJSQQIXIOYKE-UHFFFAOYSA-N
MW464.96 g/mol
LogP5.59
Rot. Bonds3

About 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 10027469) has the molecular formula C11H4BrCl4FN4S and a molecular weight of 464.96 g/mol. Its IUPAC name is 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
PubChem CID10027469
Molecular FormulaC11H4BrCl4FN4S
Molecular Weight464.96 g/mol
Exact Mass461.81
IUPAC Name5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Br
InChIInChI=1S/C11H4BrCl4FN4S/c12-11(16,17)22-9-7(3-18)20-21(10(9)19)8-5(14)1-4(13)2-6(8)15/h1-2H,19H2
InChIKeyUTWJSQQIXIOYKE-UHFFFAOYSA-N
XLogP5.59
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (CID 10027469) is 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Br.
What is the InChIKey of 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is UTWJSQQIXIOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrCl4FN4S/c12-11(16,17)22-9-7(3-18)20-21(10(9)19)8-5(14)1-4(13)2-6(8)15/h1-2H,19H2.
What are the key properties of 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 464.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10027469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).