[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C22H17N3O3S — CID 3587873

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C22H17N3O3S/c26-19(18-8-4-12-23-18)15-28-21(27)11-10-16-14-25(17-6-2-1-3-7-17)24-22(16)20-9-5-13-29-20/h1-14,23H,15H2
InChIKeyFDKIADMADSOJTG-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.37
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 3587873) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID3587873
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C22H17N3O3S/c26-19(18-8-4-12-23-18)15-28-21(27)11-10-16-14-25(17-6-2-1-3-7-17)24-22(16)20-9-5-13-29-20/h1-14,23H,15H2
InChIKeyFDKIADMADSOJTG-UHFFFAOYSA-N
XLogP4.37
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2642299
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3947532
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 3587873) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is FDKIADMADSOJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-19(18-8-4-12-23-18)15-28-21(27)11-10-16-14-25(17-6-2-1-3-7-17)24-22(16)20-9-5-13-29-20/h1-14,23H,15H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 403.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3587873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).