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

C20H20N3OS2+ — CID 8828281

IUPAC2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1C
InChIInChI=1S/C20H20N3OS2/c1-14-6-3-9-22(15(14)2)13-20(24)23-17(19-8-5-11-26-19)12-16(21-23)18-7-4-10-25-18/h3-11,17H,12-13H2,1-2H3/q+1/t17-/m1/s1
InChIKeyKIEUSKRSUBJVNA-QGZVFWFLSA-N
MW382.53 g/mol
LogP4.09
Rot. Bonds4

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

2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 8828281) has the molecular formula C20H20N3OS2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID8828281
Molecular FormulaC20H20N3OS2+
Molecular Weight382.53 g/mol
Exact Mass382.10
IUPAC Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1C
InChIInChI=1S/C20H20N3OS2/c1-14-6-3-9-22(15(14)2)13-20(24)23-17(19-8-5-11-26-19)12-16(21-23)18-7-4-10-25-18/h3-11,17H,12-13H2,1-2H3/q+1/t17-/m1/s1
InChIKeyKIEUSKRSUBJVNA-QGZVFWFLSA-N
XLogP4.09
TPSA36.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 8831092
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
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-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
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
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-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891607

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 8828281) is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc[n+](CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1C.
What is the InChIKey of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KIEUSKRSUBJVNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N3OS2/c1-14-6-3-9-22(15(14)2)13-20(24)23-17(19-8-5-11-26-19)12-16(21-23)18-7-4-10-25-18/h3-11,17H,12-13H2,1-2H3/q+1/t17-/m1/s1.
What are the key properties of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 382.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 8828281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).