[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C25H22N4O4S — CID 24526502

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N4O4S/c26-23(30)13-14-28(18-8-3-1-4-9-18)24(31)17-33-25(32)21-16-20(22-12-7-15-34-22)27-29(21)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H2,26,30)
InChIKeyHBPANCRLNVGWLR-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.67
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 24526502) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID24526502
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N4O4S/c26-23(30)13-14-28(18-8-3-1-4-9-18)24(31)17-33-25(32)21-16-20(22-12-7-15-34-22)27-29(21)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H2,26,30)
InChIKeyHBPANCRLNVGWLR-UHFFFAOYSA-N
XLogP3.67
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503738
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221881
[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 18274055
[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503828
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[2-(2-acetylanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503754
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 24526502) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is HBPANCRLNVGWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c26-23(30)13-14-28(18-8-3-1-4-9-18)24(31)17-33-25(32)21-16-20(22-12-7-15-34-22)27-29(21)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H2,26,30).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 24526502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).