About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide (PubChem CID 90307171) has the molecular formula C27H29Cl2N7O2S
and a molecular weight of 586.55 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide.
Molecular Properties
| Compound Name | N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide |
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| PubChem CID | 90307171 |
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| Molecular Formula | C27H29Cl2N7O2S |
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| Molecular Weight | 586.55 g/mol |
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| Exact Mass | 585.15 |
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| IUPAC Name | N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide |
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| SMILES | CCC(C(=O)CCSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)c1cn(-c2cccnc2)nc1Cl |
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| InChI | InChI=1S/C27H29Cl2N7O2S/c1-3-21(22-17-35(32-26(22)28)19-7-5-11-30-15-19)24(37)9-13-39-14-10-25(38)34(4-2)23-18-36(33-27(23)29)20-8-6-12-31-16-20/h5-8,11-12,15-18,21H,3-4,9-10,13-14H2,1-2H3 |
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| InChIKey | LOIQGCGRSHVOAT-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 98.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.55 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide (CID 90307171) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide is CCC(C(=O)CCSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide?
The InChIKey is LOIQGCGRSHVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O2S/c1-3-21(22-17-35(32-26(22)28)19-7-5-11-30-15-19)24(37)9-13-39-14-10-25(38)34(4-2)23-18-36(33-27(23)29)20-8-6-12-31-16-20/h5-8,11-12,15-18,21H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[4-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-oxohexyl]sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 90307171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).