[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate

C16H8Cl2F6N4O3S — CID 54515896

IUPAC[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl2F6N4O3S/c1-6(29)31-5-11(30)26-14-13(32-16(22,23)24)10(4-25)27-28(14)12-8(17)2-7(3-9(12)18)15(19,20)21/h2-3H,5H2,1H3,(H,26,30)
InChIKeyYMJRCEWOZATMFW-UHFFFAOYSA-N
MW521.23 g/mol
LogP5.18
Rot. Bonds5

About [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate

[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate (PubChem CID 54515896) has the molecular formula C16H8Cl2F6N4O3S and a molecular weight of 521.23 g/mol. Its IUPAC name is [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
PubChem CID54515896
Molecular FormulaC16H8Cl2F6N4O3S
Molecular Weight521.23 g/mol
Exact Mass519.96
IUPAC Name[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl2F6N4O3S/c1-6(29)31-5-11(30)26-14-13(32-16(22,23)24)10(4-25)27-28(14)12-8(17)2-7(3-9(12)18)15(19,20)21/h2-3H,5H2,1H3,(H,26,30)
InChIKeyYMJRCEWOZATMFW-UHFFFAOYSA-N
XLogP5.18
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.23
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate 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

ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
CID 54109430
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
CID 19424151
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
2-methoxyethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-methylcarbamate
CID 11584649
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11591562
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
CID 59385336
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
CID 139705299

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate (CID 54515896) is [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate?
The InChIKey is YMJRCEWOZATMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6N4O3S/c1-6(29)31-5-11(30)26-14-13(32-16(22,23)24)10(4-25)27-28(14)12-8(17)2-7(3-9(12)18)15(19,20)21/h2-3H,5H2,1H3,(H,26,30).
What are the key properties of [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate?
[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate has a molecular weight of 521.23 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 54515896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).