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

C12H4Cl5F3N4OS — CID 167434789

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H4Cl5F3N4OS/c13-5-1-4(11(18,19)20)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(15,16)17/h1-2H,22H2
InChIKeyUZDMHQOCFMWJQJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.09
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 167434789) has the molecular formula C12H4Cl5F3N4OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID167434789
Molecular FormulaC12H4Cl5F3N4OS
Molecular Weight486.52 g/mol
Exact Mass483.85
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H4Cl5F3N4OS/c13-5-1-4(11(18,19)20)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(15,16)17/h1-2H,22H2
InChIKeyUZDMHQOCFMWJQJ-UHFFFAOYSA-N
XLogP5.09
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 174812122
5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 154449789
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443892
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile (CID 167434789) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is UZDMHQOCFMWJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl5F3N4OS/c13-5-1-4(11(18,19)20)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(15,16)17/h1-2H,22H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 486.52 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 167434789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).