4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol

C29H46N4O4Si — CID 174204806

About 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol

4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol (PubChem CID 174204806) has the molecular formula C29H46N4O4Si and a molecular weight of 542.80 g/mol. Its IUPAC name is 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol
• PubChem CID: 174204806
• Molecular Formula: C29H46N4O4Si
• Molecular Weight: 542.80 g/mol
• Exact Mass: 542.33
• IUPAC Name: 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol
• SMILES: CC(O)CCOCC(C)Cn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1
• InChI: InChI=1S/C29H46N4O4Si/c1-21(20-35-15-13-22(2)34)18-32-19-23(17-30-32)28-25-16-24(37-38(6,7)29(3,4)5)11-12-26(25)33(31-28)27-10-8-9-14-36-27/h11-12,16-17,19,21-22,27,34H,8-10,13-15,18,20H2,1-7H3
• InChIKey: VKMSPRDWCMSCTJ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 83.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.80
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol?

The IUPAC name of 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol (CID 174204806) is 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol.

What is the SMILES notation for 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol?

The canonical SMILES for 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol is CC(O)CCOCC(C)Cn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1.

What is the InChIKey of 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol?

The InChIKey is VKMSPRDWCMSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4Si/c1-21(20-35-15-13-22(2)34)18-32-19-23(17-30-32)28-25-16-24(37-38(6,7)29(3,4)5)11-12-26(25)33(31-28)27-10-8-9-14-36-27/h11-12,16-17,19,21-22,27,34H,8-10,13-15,18,20H2,1-7H3.

What are the key properties of 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol?

4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol has a molecular weight of 542.80 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]-2-methylpropoxy]butan-2-ol is sourced from PubChem (CID 174204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).