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

C18H12Cl2F6N4O6S — CID 126506240

IUPACethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)C1=C(S(=O)(=O)C(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C18H12Cl2F6N4O6S/c1-3-35-14(31)30(15(32)36-4-2)13-12(37(33,34)18(24,25)26)16(7-27,29-28-13)11-9(19)5-8(6-10(11)20)17(21,22)23/h5-6H,3-4H2,1-2H3
InChIKeyZSHHZWARNWOZEY-UHFFFAOYSA-N
MW597.28 g/mol
LogP5.92
Rot. Bonds5

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

ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate (PubChem CID 126506240) has the molecular formula C18H12Cl2F6N4O6S and a molecular weight of 597.28 g/mol. Its IUPAC name is ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate.

Molecular Properties

Compound Nameethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
PubChem CID126506240
Molecular FormulaC18H12Cl2F6N4O6S
Molecular Weight597.28 g/mol
Exact Mass595.98
IUPAC Nameethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)C1=C(S(=O)(=O)C(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C18H12Cl2F6N4O6S/c1-3-35-14(31)30(15(32)36-4-2)13-12(37(33,34)18(24,25)26)16(7-27,29-28-13)11-9(19)5-8(6-10(11)20)17(21,22)23/h5-6H,3-4H2,1-2H3
InChIKeyZSHHZWARNWOZEY-UHFFFAOYSA-N
XLogP5.92
TPSA138.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.28
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
CID 126507950
ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 90450015
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170872080
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
CID 18338302
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate?
The IUPAC name of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate (CID 126506240) is ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate.
What is the SMILES notation for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate?
The canonical SMILES for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate is CCOC(=O)N(C(=O)OCC)C1=C(S(=O)(=O)C(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-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate?
The InChIKey is ZSHHZWARNWOZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N4O6S/c1-3-35-14(31)30(15(32)36-4-2)13-12(37(33,34)18(24,25)26)16(7-27,29-28-13)11-9(19)5-8(6-10(11)20)17(21,22)23/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate?
ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate has a molecular weight of 597.28 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate is sourced from PubChem (CID 126506240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).