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

C15H8Cl2F6N4O2 — CID 10183087

IUPACethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6N4O2/c1-2-29-13(28)25-12-7(5-24)11(15(21,22)23)26-27(12)10-8(16)3-6(4-9(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28)
InChIKeySGGPDNNTIYOLFR-UHFFFAOYSA-N
MW461.15 g/mol
LogP5.66
Rot. Bonds3

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

ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 10183087) has the molecular formula C15H8Cl2F6N4O2 and a molecular weight of 461.15 g/mol. Its IUPAC name is ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID10183087
Molecular FormulaC15H8Cl2F6N4O2
Molecular Weight461.15 g/mol
Exact Mass459.99
IUPAC Nameethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6N4O2/c1-2-29-13(28)25-12-7(5-24)11(15(21,22)23)26-27(12)10-8(16)3-6(4-9(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28)
InChIKeySGGPDNNTIYOLFR-UHFFFAOYSA-N
XLogP5.66
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.15
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 10183087) is ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is CCOC(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is SGGPDNNTIYOLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4O2/c1-2-29-13(28)25-12-7(5-24)11(15(21,22)23)26-27(12)10-8(16)3-6(4-9(10)17)14(18,19)20/h3-4H,2H2,1H3,(H,25,28).
What are the key properties of ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 461.15 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 10183087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).