About prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate
prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 159297543) has the molecular formula C24H29ClN4O3S
and a molecular weight of 489.04 g/mol. Its IUPAC name is prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate |
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| PubChem CID | 159297543 |
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| Molecular Formula | C24H29ClN4O3S |
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| Molecular Weight | 489.04 g/mol |
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| Exact Mass | 488.16 |
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| IUPAC Name | prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate |
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| SMILES | [C-]#[N+]c1c(C2CCN(C(=O)OCC=C)CC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1 |
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| InChI | InChI=1S/C24H29ClN4O3S/c1-6-15-32-23(31)28-13-11-16(12-14-28)20-21(26-5)18(9-7-17-8-10-19(25)33-17)29(27-20)22(30)24(2,3)4/h6,8,10,16H,1,7,9,11-15H2,2-4H3 |
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| InChIKey | AKRPIYLGXOPOHX-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 68.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.04 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate (CID 159297543) is prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate is [C-]#[N+]c1c(C2CCN(C(=O)OCC=C)CC2)nn(C(=O)C(C)(C)C)c1CCc1ccc(Cl)s1.
What is the InChIKey of prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is AKRPIYLGXOPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-6-15-32-23(31)28-13-11-16(12-14-28)20-21(26-5)18(9-7-17-8-10-19(25)33-17)29(27-20)22(30)24(2,3)4/h6,8,10,16H,1,7,9,11-15H2,2-4H3.
What are the key properties of prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate?
prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 489.04 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159297543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).