[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C21H23N3O3S — CID 16503750

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-3-8-15(2)22-20(25)14-27-21(26)18-13-17(19-11-7-12-28-19)23-24(18)16-9-5-4-6-10-16/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,22,25)
InChIKeyXFTNSVIDQCTCQV-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.06
Rot. Bonds8

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

[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503750) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503750
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-3-8-15(2)22-20(25)14-27-21(26)18-13-17(19-11-7-12-28-19)23-24(18)16-9-5-4-6-10-16/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,22,25)
InChIKeyXFTNSVIDQCTCQV-UHFFFAOYSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[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-(2-acetylanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503754
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
[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
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 4966178
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503741

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503750) is [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CCCC(C)NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is XFTNSVIDQCTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-8-15(2)22-20(25)14-27-21(26)18-13-17(19-11-7-12-28-19)23-24(18)16-9-5-4-6-10-16/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,22,25).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).