[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C21H21N3O3S — CID 55398793

IUPAC[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)C1CC1
InChIInChI=1S/C21H21N3O3S/c1-14(15-9-10-15)22-19(25)13-27-21(26)17-12-24(16-6-3-2-4-7-16)23-20(17)18-8-5-11-28-18/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,22,25)
InChIKeyCSVDAQXEPVQIGQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.67
Rot. Bonds7

About [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 55398793) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID55398793
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)C1CC1
InChIInChI=1S/C21H21N3O3S/c1-14(15-9-10-15)22-19(25)13-27-21(26)17-12-24(16-6-3-2-4-7-16)23-20(17)18-8-5-11-28-18/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,22,25)
InChIKeyCSVDAQXEPVQIGQ-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 6600721
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2580340
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 9339873
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530567
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530551
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42978930
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
N-[(2R)-1-methoxypropan-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282155
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
N-(3-methylbutyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336057

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 55398793) is [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is CC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)C1CC1.
What is the InChIKey of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is CSVDAQXEPVQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14(15-9-10-15)22-19(25)13-27-21(26)17-12-24(16-6-3-2-4-7-16)23-20(17)18-8-5-11-28-18/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,22,25).
What are the key properties of [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55398793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).