About 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one (PubChem CID 58425520) has the molecular formula C34H44N4O2Si
and a molecular weight of 568.84 g/mol. Its IUPAC name is 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one.
Molecular Properties
| Compound Name | 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one |
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| PubChem CID | 58425520 |
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| Molecular Formula | C34H44N4O2Si |
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| Molecular Weight | 568.84 g/mol |
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| Exact Mass | 568.32 |
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| IUPAC Name | 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one |
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| SMILES | CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1 |
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| InChI | InChI=1S/C34H44N4O2Si/c1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3/h11-15,18-26H,10H2,1-9H3,(H,35,36) |
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| InChIKey | NQMWCBQVAOCKPK-UHFFFAOYSA-N |
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| XLogP | 8.69 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.84 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The IUPAC name of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one (CID 58425520) is 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one.
What is the SMILES notation for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The canonical SMILES for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one is CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The InChIKey is NQMWCBQVAOCKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2Si/c1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3/h11-15,18-26H,10H2,1-9H3,(H,35,36).
What are the key properties of 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one has a molecular weight of 568.84 g/mol, XLogP of 8.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one is sourced from PubChem (CID 58425520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).