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

C15H8Cl2F6N4OS — CID 126507950

IUPACethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
SMILESCCOC=NC1=C(SC(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C15H8Cl2F6N4OS/c1-2-28-6-25-12-11(29-15(21,22)23)13(5-24,27-26-12)10-8(16)3-7(4-9(10)17)14(18,19)20/h3-4,6H,2H2,1H3
InChIKeyCEERVMYRPYQXOZ-UHFFFAOYSA-N
MW477.22 g/mol
LogP6.68
Rot. Bonds5

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

ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate (PubChem CID 126507950) has the molecular formula C15H8Cl2F6N4OS and a molecular weight of 477.22 g/mol. Its IUPAC name is ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
PubChem CID126507950
Molecular FormulaC15H8Cl2F6N4OS
Molecular Weight477.22 g/mol
Exact Mass475.97
IUPAC Nameethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
SMILESCCOC=NC1=C(SC(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C15H8Cl2F6N4OS/c1-2-28-6-25-12-11(29-15(21,22)23)13(5-24,27-26-12)10-8(16)3-7(4-9(10)17)14(18,19)20/h3-4,6H,2H2,1H3
InChIKeyCEERVMYRPYQXOZ-UHFFFAOYSA-N
XLogP6.68
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.22
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
CID 134115801
ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
CID 126506240
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 126506899
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 126506499
ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate
CID 57096105
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone
CID 174284703
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800501

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate?
The IUPAC name of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate (CID 126507950) is ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate.
What is the SMILES notation for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate?
The canonical SMILES for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate is CCOC=NC1=C(SC(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1.
What is the InChIKey of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate?
The InChIKey is CEERVMYRPYQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4OS/c1-2-28-6-25-12-11(29-15(21,22)23)13(5-24,27-26-12)10-8(16)3-7(4-9(10)17)14(18,19)20/h3-4,6H,2H2,1H3.
What are the key properties of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate?
ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate has a molecular weight of 477.22 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate is sourced from PubChem (CID 126507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).