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

C13H6Cl2F6N4OS — CID 154449789

IUPAC5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H6Cl2F6N4OS/c14-6-1-5(3-12(16,17)18)2-7(15)9(6)25-11(23)10(8(4-22)24-25)27(26)13(19,20)21/h1-2H,3,23H2
InChIKeyLYQRKSDZQRXMOY-UHFFFAOYSA-N
MW451.18 g/mol
LogP4.37
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 154449789) has the molecular formula C13H6Cl2F6N4OS and a molecular weight of 451.18 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID154449789
Molecular FormulaC13H6Cl2F6N4OS
Molecular Weight451.18 g/mol
Exact Mass449.95
IUPAC Name5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H6Cl2F6N4OS/c14-6-1-5(3-12(16,17)18)2-7(15)9(6)25-11(23)10(8(4-22)24-25)27(26)13(19,20)21/h1-2H,3,23H2
InChIKeyLYQRKSDZQRXMOY-UHFFFAOYSA-N
XLogP4.37
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
CID 174409475
5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 87786788
5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 51066521
5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 54468237
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole
CID 88537212
5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile
CID 118198394
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618427
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
CID 86613236
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 154449789) is 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is LYQRKSDZQRXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N4OS/c14-6-1-5(3-12(16,17)18)2-7(15)9(6)25-11(23)10(8(4-22)24-25)27(26)13(19,20)21/h1-2H,3,23H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 451.18 g/mol, XLogP of 4.37, 3 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-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 154449789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).