1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone

C22H22N4OS — CID 56539477

IUPAC1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2nccc2-c2ccncc2)c(C)n1CCc1cccs1
InChIInChI=1S/C22H22N4OS/c1-16-14-20(17(2)25(16)12-8-19-4-3-13-28-19)22(27)15-26-21(7-11-24-26)18-5-9-23-10-6-18/h3-7,9-11,13-14H,8,12,15H2,1-2H3
InChIKeyQSVDVRSWRLYCHY-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.55
Rot. Bonds7

About 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone (PubChem CID 56539477) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone
PubChem CID56539477
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2nccc2-c2ccncc2)c(C)n1CCc1cccs1
InChIInChI=1S/C22H22N4OS/c1-16-14-20(17(2)25(16)12-8-19-4-3-13-28-19)22(27)15-26-21(7-11-24-26)18-5-9-23-10-6-18/h3-7,9-11,13-14H,8,12,15H2,1-2H3
InChIKeyQSVDVRSWRLYCHY-UHFFFAOYSA-N
XLogP4.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418
1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16560415
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 31903926
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594545
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7681384
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55461742
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 7681129
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone (CID 56539477) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone is Cc1cc(C(=O)Cn2nccc2-c2ccncc2)c(C)n1CCc1cccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone?
The InChIKey is QSVDVRSWRLYCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-16-14-20(17(2)25(16)12-8-19-4-3-13-28-19)22(27)15-26-21(7-11-24-26)18-5-9-23-10-6-18/h3-7,9-11,13-14H,8,12,15H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone?
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone has a molecular weight of 390.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56539477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).