ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate

C15H8Cl2F6N4O2S — CID 22618619

IUPACethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6N4O2S/c1-2-29-13(28)25-12-11(30-15(21,22)23)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28)
InChIKeyQBZPAWQZUQXXBN-UHFFFAOYSA-N
MW493.22 g/mol
LogP6.25
Rot. Bonds4

About ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate

ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate (PubChem CID 22618619) has the molecular formula C15H8Cl2F6N4O2S and a molecular weight of 493.22 g/mol. Its IUPAC name is ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
PubChem CID22618619
Molecular FormulaC15H8Cl2F6N4O2S
Molecular Weight493.22 g/mol
Exact Mass491.96
IUPAC Nameethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6N4O2S/c1-2-29-13(28)25-12-11(30-15(21,22)23)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28)
InChIKeyQBZPAWQZUQXXBN-UHFFFAOYSA-N
XLogP6.25
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.22
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
CID 54515896
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
CID 54109430
2-methoxyethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-methylcarbamate
CID 11584649
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
CID 19424151
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
CID 59385336
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11591562
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 10196478
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-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate (CID 22618619) is ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate is CCOC(=O)Nc1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate?
The InChIKey is QBZPAWQZUQXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4O2S/c1-2-29-13(28)25-12-11(30-15(21,22)23)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28).
What are the key properties of ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate?
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate has a molecular weight of 493.22 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 22618619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).