About [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
[2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 5277591) has the molecular formula C22H26N4OS3
and a molecular weight of 458.68 g/mol. Its IUPAC name is [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
Molecular Properties
| Compound Name | [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate |
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| PubChem CID | 5277591 |
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| Molecular Formula | C22H26N4OS3 |
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| Molecular Weight | 458.68 g/mol |
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| Exact Mass | 458.13 |
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| IUPAC Name | [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate |
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| SMILES | CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 |
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| InChI | InChI=1S/C22H26N4OS3/c1-24(2)17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-26(19)21(27)15-30-22(28)25-11-3-4-12-25/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3 |
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| InChIKey | LGDKXXNBQOBMBP-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 39.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.68 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 5277591) is [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is LGDKXXNBQOBMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS3/c1-24(2)17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-26(19)21(27)15-30-22(28)25-11-3-4-12-25/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 458.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 5277591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).