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

C19H18N3OS2+ — CID 8827500

IUPAC1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H18N3OS2/c1-14-6-8-21(9-7-14)13-19(23)22-16(18-5-3-11-25-18)12-15(20-22)17-4-2-10-24-17/h2-11,16H,12-13H2,1H3/q+1/t16-/m0/s1
InChIKeyUTZZQLBAZXXEPJ-INIZCTEOSA-N
MW368.51 g/mol
LogP3.78
Rot. Bonds4

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

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8827500) has the molecular formula C19H18N3OS2+ and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8827500
Molecular FormulaC19H18N3OS2+
Molecular Weight368.51 g/mol
Exact Mass368.09
IUPAC Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H18N3OS2/c1-14-6-8-21(9-7-14)13-19(23)22-16(18-5-3-11-25-18)12-15(20-22)17-4-2-10-24-17/h2-11,16H,12-13H2,1H3/q+1/t16-/m0/s1
InChIKeyUTZZQLBAZXXEPJ-INIZCTEOSA-N
XLogP3.78
TPSA36.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.78
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

2-(3-acetylpyridin-1-ium-1-yl)-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 8831092
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-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
1-[(3S)-5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 100659692
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone (CID 8827500) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone is Cc1cc[n+](CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1.
What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is UTZZQLBAZXXEPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N3OS2/c1-14-6-8-21(9-7-14)13-19(23)22-16(18-5-3-11-25-18)12-15(20-22)17-4-2-10-24-17/h2-11,16H,12-13H2,1H3/q+1/t16-/m0/s1.
What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 368.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8827500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).