[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate

C17H33IN2O5SSi — CID 170618387

About [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate

[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate (PubChem CID 170618387) has the molecular formula C17H33IN2O5SSi and a molecular weight of 532.52 g/mol. Its IUPAC name is [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate
• PubChem CID: 170618387
• Molecular Formula: C17H33IN2O5SSi
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.09
• IUPAC Name: [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate
• SMILES: CC(C)Oc1nn([C@@H](C)CO[Si](C)(C)C(C)(C)C)c(COS(C)(=O)=O)c1I
• InChI: InChI=1S/C17H33IN2O5SSi/c1-12(2)25-16-15(18)14(11-23-26(7,21)22)20(19-16)13(3)10-24-27(8,9)17(4,5)6/h12-13H,10-11H2,1-9H3/t13-/m0/s1
• InChIKey: DWBPZSITUYLNRA-ZDUSSCGKSA-N
• XLogP: 4.33
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate?

The IUPAC name of [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate (CID 170618387) is [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate.

What is the SMILES notation for [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate?

The canonical SMILES for [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate is CC(C)Oc1nn([C@@H](C)CO[Si](C)(C)C(C)(C)C)c(COS(C)(=O)=O)c1I.

What is the InChIKey of [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate?

The InChIKey is DWBPZSITUYLNRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H33IN2O5SSi/c1-12(2)25-16-15(18)14(11-23-26(7,21)22)20(19-16)13(3)10-24-27(8,9)17(4,5)6/h12-13H,10-11H2,1-9H3/t13-/m0/s1.

What are the key properties of [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate?

[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate has a molecular weight of 532.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 170618387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).