About 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile
2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile (PubChem CID 91352586) has the molecular formula C28H34ClN3O3
and a molecular weight of 496.05 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile |
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| PubChem CID | 91352586 |
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| Molecular Formula | C28H34ClN3O3 |
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| Molecular Weight | 496.05 g/mol |
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| Exact Mass | 495.23 |
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| IUPAC Name | 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile |
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| SMILES | CCn1cc(CC2C(=O)CC(CCc3ccc(C(C)(C)C#N)c(Cl)c3)(C3CCCC3)OC2=O)cn1 |
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| InChI | InChI=1S/C28H34ClN3O3/c1-4-32-17-20(16-31-32)13-22-25(33)15-28(35-26(22)34,21-7-5-6-8-21)12-11-19-9-10-23(24(29)14-19)27(2,3)18-30/h9-10,14,16-17,21-22H,4-8,11-13,15H2,1-3H3 |
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| InChIKey | RMEWSWHSWVQKBB-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 84.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.05 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile (CID 91352586) is 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile is CCn1cc(CC2C(=O)CC(CCc3ccc(C(C)(C)C#N)c(Cl)c3)(C3CCCC3)OC2=O)cn1.
What is the InChIKey of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is RMEWSWHSWVQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-4-32-17-20(16-31-32)13-22-25(33)15-28(35-26(22)34,21-7-5-6-8-21)12-11-19-9-10-23(24(29)14-19)27(2,3)18-30/h9-10,14,16-17,21-22H,4-8,11-13,15H2,1-3H3.
What are the key properties of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 496.05 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 91352586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).