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

C18H34IN3O5SSi — CID 170618563

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

[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol (PubChem CID 170618563) has the molecular formula C18H34IN3O5SSi and a molecular weight of 559.54 g/mol. Its IUPAC name is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol
• PubChem CID: 170618563
• Molecular Formula: C18H34IN3O5SSi
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.10
• IUPAC Name: [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol
• SMILES: CC(C)(C)[Si](C)(C)OCCn1nc(OC2CCN(S(C)(=O)=O)CC2)c(I)c1CO
• InChI: InChI=1S/C18H34IN3O5SSi/c1-18(2,3)29(5,6)26-12-11-22-15(13-23)16(19)17(20-22)27-14-7-9-21(10-8-14)28(4,24)25/h14,23H,7-13H2,1-6H3
• InChIKey: PWSJVVPMRBCAJU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.80
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-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol?

The IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol (CID 170618563) is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol.

What is the SMILES notation for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol?

The canonical SMILES for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol is CC(C)(C)[Si](C)(C)OCCn1nc(OC2CCN(S(C)(=O)=O)CC2)c(I)c1CO.

What is the InChIKey of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol?

The InChIKey is PWSJVVPMRBCAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34IN3O5SSi/c1-18(2,3)29(5,6)26-12-11-22-15(13-23)16(19)17(20-22)27-14-7-9-21(10-8-14)28(4,24)25/h14,23H,7-13H2,1-6H3.

What are the key properties of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol?

[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol has a molecular weight of 559.54 g/mol, XLogP of 2.80, 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-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol is sourced from PubChem (CID 170618563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).