About [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol (PubChem CID 170618593) has the molecular formula C17H32IN3O5SSi
and a molecular weight of 545.52 g/mol. Its IUPAC name is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol.
Molecular Properties
| Compound Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol |
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| PubChem CID | 170618593 |
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| Molecular Formula | C17H32IN3O5SSi |
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| Molecular Weight | 545.52 g/mol |
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| Exact Mass | 545.09 |
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| IUPAC Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol |
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| SMILES | CC(C)(C)[Si](C)(C)OCCn1nc(O[C@H]2CCN(S(C)(=O)=O)C2)c(I)c1CO |
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| InChI | InChI=1S/C17H32IN3O5SSi/c1-17(2,3)28(5,6)25-10-9-21-14(12-22)15(18)16(19-21)26-13-7-8-20(11-13)27(4,23)24/h13,22H,7-12H2,1-6H3/t13-/m0/s1 |
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| InChIKey | ZWTXFHXIPARBBR-ZDUSSCGKSA-N |
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| XLogP | 2.41 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.52 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol?
The IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol (CID 170618593) is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol.
What is the SMILES notation for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol?
The canonical SMILES for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol is CC(C)(C)[Si](C)(C)OCCn1nc(O[C@H]2CCN(S(C)(=O)=O)C2)c(I)c1CO.
What is the InChIKey of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol?
The InChIKey is ZWTXFHXIPARBBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H32IN3O5SSi/c1-17(2,3)28(5,6)25-10-9-21-14(12-22)15(18)16(19-21)26-13-7-8-20(11-13)27(4,23)24/h13,22H,7-12H2,1-6H3/t13-/m0/s1.
What are the key properties of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol?
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol has a molecular weight of 545.52 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol is sourced from PubChem (CID 170618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).