[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C25H19FN4O3S — CID 16503738

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H19FN4O3S/c26-18-9-11-19(12-10-18)29(14-5-13-27)24(31)17-33-25(32)22-16-21(23-8-4-15-34-23)28-30(22)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2
InChIKeyFPLXMZGIJHXPHE-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.84
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503738) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503738
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H19FN4O3S/c26-18-9-11-19(12-10-18)29(14-5-13-27)24(31)17-33-25(32)22-16-21(23-8-4-15-34-23)28-30(22)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2
InChIKeyFPLXMZGIJHXPHE-UHFFFAOYSA-N
XLogP4.84
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503738) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is N#CCCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is FPLXMZGIJHXPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-18-9-11-19(12-10-18)29(14-5-13-27)24(31)17-33-25(32)22-16-21(23-8-4-15-34-23)28-30(22)20-6-2-1-3-7-20/h1-4,6-12,15-16H,5,14,17H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).