[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol

C17H32IN3O5SSi — CID 170618593

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
• PubChem CID: 170618593
• Molecular Formula: C17H32IN3O5SSi
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.09
• IUPAC Name: [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol
• SMILES: CC(C)(C)[Si](C)(C)OCCn1nc(O[C@H]2CCN(S(C)(=O)=O)C2)c(I)c1CO
• 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
• InChIKey: ZWTXFHXIPARBBR-ZDUSSCGKSA-N
• XLogP: 2.41
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).