N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide

C26H6Cl4F12N8O4S2 — CID 11542523

IUPACN,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC(=O)C(=O)Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(=O)C(F)(F)F
InChIInChI=1S/C26H6Cl4F12N8O4S2/c27-9-1-7(23(31,32)33)2-10(28)15(9)49-19(17(13(5-43)47-49)55(53)25(37,38)39)45-21(51)22(52)46-20-18(56(54)26(40,41)42)14(6-44)48-50(20)16-11(29)3-8(4-12(16)30)24(34,35)36/h1-4H,(H,45,51)(H,46,52)
InChIKeyXNDQTEKXQSPVFE-UHFFFAOYSA-N
MW928.31 g/mol
LogP8.28
Rot. Bonds6

About N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide

N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide (PubChem CID 11542523) has the molecular formula C26H6Cl4F12N8O4S2 and a molecular weight of 928.31 g/mol. Its IUPAC name is N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide.

Molecular Properties

Compound NameN,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
PubChem CID11542523
Molecular FormulaC26H6Cl4F12N8O4S2
Molecular Weight928.31 g/mol
Exact Mass925.85
IUPAC NameN,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC(=O)C(=O)Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(=O)C(F)(F)F
InChIInChI=1S/C26H6Cl4F12N8O4S2/c27-9-1-7(23(31,32)33)2-10(28)15(9)49-19(17(13(5-43)47-49)55(53)25(37,38)39)45-21(51)22(52)46-20-18(56(54)26(40,41)42)14(6-44)48-50(20)16-11(29)3-8(4-12(16)30)24(34,35)36/h1-4H,(H,45,51)(H,46,52)
InChIKeyXNDQTEKXQSPVFE-UHFFFAOYSA-N
XLogP8.28
TPSA175.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.31
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 174812122
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
CID 46910431
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 154449789

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide?
The IUPAC name of N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide (CID 11542523) is N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide.
What is the SMILES notation for N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide?
The canonical SMILES for N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC(=O)C(=O)Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(=O)C(F)(F)F.
What is the InChIKey of N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide?
The InChIKey is XNDQTEKXQSPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6Cl4F12N8O4S2/c27-9-1-7(23(31,32)33)2-10(28)15(9)49-19(17(13(5-43)47-49)55(53)25(37,38)39)45-21(51)22(52)46-20-18(56(54)26(40,41)42)14(6-44)48-50(20)16-11(29)3-8(4-12(16)30)24(34,35)36/h1-4H,(H,45,51)(H,46,52).
What are the key properties of N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide?
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide has a molecular weight of 928.31 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide is sourced from PubChem (CID 11542523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).