[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C18H14F3N3O3S — CID 2551298

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCC(F)(F)F
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)11-22-16(25)10-27-17(26)14-9-13(15-7-4-8-28-15)23-24(14)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25)
InChIKeyNAKYLSRGQQATII-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.44
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2551298) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2551298
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCC(F)(F)F
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)11-22-16(25)10-27-17(26)14-9-13(15-7-4-8-28-15)23-24(14)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25)
InChIKeyNAKYLSRGQQATII-UHFFFAOYSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2551298) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is NAKYLSRGQQATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)11-22-16(25)10-27-17(26)14-9-13(15-7-4-8-28-15)23-24(14)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2551298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).