N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C25H21F3N4O2S — CID 24687753

IUPACN-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C25H21F3N4O2S/c1-2-31(16-23(33)29-19-12-7-6-11-18(19)25(26,27)28)24(34)21-15-20(22-13-8-14-35-22)30-32(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,29,33)
InChIKeyIXFGPMYGBLUQQB-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.72
Rot. Bonds7

About N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 24687753) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID24687753
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C25H21F3N4O2S/c1-2-31(16-23(33)29-19-12-7-6-11-18(19)25(26,27)28)24(34)21-15-20(22-13-8-14-35-22)30-32(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,29,33)
InChIKeyIXFGPMYGBLUQQB-UHFFFAOYSA-N
XLogP5.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 24687753) is N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is IXFGPMYGBLUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-2-31(16-23(33)29-19-12-7-6-11-18(19)25(26,27)28)24(34)21-15-20(22-13-8-14-35-22)30-32(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,29,33).
What are the key properties of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 24687753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).