5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

C11H4Cl5FN4S — CID 10319966

IUPAC5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Cl
InChIInChI=1S/C11H4Cl5FN4S/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
InChIKeyOLPLVYXESJTRHP-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.44
Rot. Bonds3

About 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 10319966) has the molecular formula C11H4Cl5FN4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
PubChem CID10319966
Molecular FormulaC11H4Cl5FN4S
Molecular Weight420.51 g/mol
Exact Mass417.86
IUPAC Name5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Cl
InChIInChI=1S/C11H4Cl5FN4S/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
InChIKeyOLPLVYXESJTRHP-UHFFFAOYSA-N
XLogP5.44
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.44
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-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (CID 10319966) is 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1SC(F)(Cl)Cl.
What is the InChIKey of 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is OLPLVYXESJTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl5FN4S/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-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10319966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).