1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one

C18H22N3OS2+ — CID 7424576

IUPAC1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESO=C(CC[NH+]1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(7-10-20-8-1-2-9-20)21-15(17-6-4-12-24-17)13-14(19-21)16-5-3-11-23-16/h3-6,11-12,15H,1-2,7-10,13H2/p+1/t15-/m1/s1
InChIKeyIFPJKGLYRZPIDJ-OAHLLOKOSA-O
MW360.53 g/mol
LogP2.56
Rot. Bonds5

About 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one

1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one (PubChem CID 7424576) has the molecular formula C18H22N3OS2+ and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
PubChem CID7424576
Molecular FormulaC18H22N3OS2+
Molecular Weight360.53 g/mol
Exact Mass360.12
IUPAC Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESO=C(CC[NH+]1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C18H21N3OS2/c22-18(7-10-20-8-1-2-9-20)21-15(17-6-4-12-24-17)13-14(19-21)16-5-3-11-23-16/h3-6,11-12,15H,1-2,7-10,13H2/p+1/t15-/m1/s1
InChIKeyIFPJKGLYRZPIDJ-OAHLLOKOSA-O
XLogP2.56
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one 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-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
[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-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 9324733
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
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
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500
2-[1-cyclopropylethyl(methyl)amino]-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 134022556
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 51171797

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one (CID 7424576) is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one is O=C(CC[NH+]1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The InChIKey is IFPJKGLYRZPIDJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H21N3OS2/c22-18(7-10-20-8-1-2-9-20)21-15(17-6-4-12-24-17)13-14(19-21)16-5-3-11-23-16/h3-6,11-12,15H,1-2,7-10,13H2/p+1/t15-/m1/s1.
What are the key properties of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one?
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one has a molecular weight of 360.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 7424576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).