[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C22H23N3O3S — CID 55441243

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C22H23N3O3S/c26-21(24-12-4-8-19(24)20-9-5-13-29-20)16-28-22(27)11-10-17-14-23-25(15-17)18-6-2-1-3-7-18/h1-3,5-7,9,13-15,19H,4,8,10-12,16H2
InChIKeyRXXLOKRZUJYFHI-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.77
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 55441243) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID55441243
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C22H23N3O3S/c26-21(24-12-4-8-19(24)20-9-5-13-29-20)16-28-22(27)11-10-17-14-23-25(15-17)18-6-2-1-3-7-18/h1-3,5-7,9,13-15,19H,4,8,10-12,16H2
InChIKeyRXXLOKRZUJYFHI-UHFFFAOYSA-N
XLogP3.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441885
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27236576
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119649031
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 55441243) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is O=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCCC1c1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is RXXLOKRZUJYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21(24-12-4-8-19(24)20-9-5-13-29-20)16-28-22(27)11-10-17-14-23-25(15-17)18-6-2-1-3-7-18/h1-3,5-7,9,13-15,19H,4,8,10-12,16H2.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 409.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55441243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).