5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

C11H5BrCl4N4OS — CID 174409475

IUPAC5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1S(=O)C(Cl)Br
InChIInChI=1S/C11H5BrCl4N4OS/c12-11(16)22(21)9-7(3-17)19-20(10(9)18)8-5(14)1-4(13)2-6(8)15/h1-2,11H,18H2
InChIKeyCUTVWIGINCYPEZ-UHFFFAOYSA-N
MW462.97 g/mol
LogP4.31
Rot. Bonds3

About 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 174409475) has the molecular formula C11H5BrCl4N4OS and a molecular weight of 462.97 g/mol. Its IUPAC name is 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
PubChem CID174409475
Molecular FormulaC11H5BrCl4N4OS
Molecular Weight462.97 g/mol
Exact Mass459.81
IUPAC Name5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1S(=O)C(Cl)Br
InChIInChI=1S/C11H5BrCl4N4OS/c12-11(16)22(21)9-7(3-17)19-20(10(9)18)8-5(14)1-4(13)2-6(8)15/h1-2,11H,18H2
InChIKeyCUTVWIGINCYPEZ-UHFFFAOYSA-N
XLogP4.31
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.31
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

Fipronil
CID 3352
Fipronil, (S)-
CID 15278225
Fipronil, (R)-
CID 15278226
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-methylsulfinylpyrazole
CID 10861895
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-fluoromethylsulfinyl pyrazole
CID 122634609
5-Amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 9826395
5-Amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 9848617
5-Amino-4-(bromo-chloro-fluoromethyl)sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
CID 10027469
1-(2,4,6-Trichlorophenyl)-5-amino-4-[(trifluoromethyl)thio]-1H-pyrazole-3-carbonitrile
CID 10045767
1-(2,4,6-Trichlorophenyl)-5-amino-4-[(difluorobromomethyl)thio]-1H-pyrazole-3-carbonitrile
CID 10072346
5-Amino-4-[dichloro(fluoro)methyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
CID 10319966
5-Amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 12010050

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (CID 174409475) is 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1S(=O)C(Cl)Br.
What is the InChIKey of 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is CUTVWIGINCYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl4N4OS/c12-11(16)22(21)9-7(3-17)19-20(10(9)18)8-5(14)1-4(13)2-6(8)15/h1-2,11H,18H2.
What are the key properties of 5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 462.97 g/mol, XLogP of 4.31, 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)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 174409475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).