2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C20H18N3O2S2+ — CID 8831092

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1
InChIInChI=1S/C20H18N3O2S2/c1-14(24)15-5-2-8-22(12-15)13-20(25)23-17(19-7-4-10-27-19)11-16(21-23)18-6-3-9-26-18/h2-10,12,17H,11,13H2,1H3/q+1/t17-/m1/s1
InChIKeyHVMCFOQUEVUFHS-QGZVFWFLSA-N
MW396.52 g/mol
LogP3.68
Rot. Bonds5

About 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 8831092) has the molecular formula C20H18N3O2S2+ and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID8831092
Molecular FormulaC20H18N3O2S2+
Molecular Weight396.52 g/mol
Exact Mass396.08
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1
InChIInChI=1S/C20H18N3O2S2/c1-14(24)15-5-2-8-22(12-15)13-20(25)23-17(19-7-4-10-27-19)11-16(21-23)18-6-3-9-26-18/h2-10,12,17H,11,13H2,1H3/q+1/t17-/m1/s1
InChIKeyHVMCFOQUEVUFHS-QGZVFWFLSA-N
XLogP3.68
TPSA53.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 8828281
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 8831092) is 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)c1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HVMCFOQUEVUFHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N3O2S2/c1-14(24)15-5-2-8-22(12-15)13-20(25)23-17(19-7-4-10-27-19)11-16(21-23)18-6-3-9-26-18/h2-10,12,17H,11,13H2,1H3/q+1/t17-/m1/s1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 396.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 8831092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).