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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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).