3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol

C28H44N4O5Si — CID 174172938

About 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol

3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol (PubChem CID 174172938) has the molecular formula C28H44N4O5Si and a molecular weight of 544.77 g/mol. Its IUPAC name is 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
• PubChem CID: 174172938
• Molecular Formula: C28H44N4O5Si
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.31
• IUPAC Name: 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
• SMILES: CC(CCOCCCO)Oc1ccc2c(c1)c(-c1cnn(COCC[Si](C)(C)C)c1)nn2C1CCCCO1
• InChI: InChI=1S/C28H44N4O5Si/c1-22(11-15-34-13-7-12-33)37-24-9-10-26-25(18-24)28(30-32(26)27-8-5-6-14-36-27)23-19-29-31(20-23)21-35-16-17-38(2,3)4/h9-10,18-20,22,27,33H,5-8,11-17,21H2,1-4H3
• InChIKey: VUTXGSPVGQUBSY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol?

The IUPAC name of 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol (CID 174172938) is 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol.

What is the SMILES notation for 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol?

The canonical SMILES for 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol is CC(CCOCCCO)Oc1ccc2c(c1)c(-c1cnn(COCC[Si](C)(C)C)c1)nn2C1CCCCO1.

What is the InChIKey of 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol?

The InChIKey is VUTXGSPVGQUBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5Si/c1-22(11-15-34-13-7-12-33)37-24-9-10-26-25(18-24)28(30-32(26)27-8-5-6-14-36-27)23-19-29-31(20-23)21-35-16-17-38(2,3)4/h9-10,18-20,22,27,33H,5-8,11-17,21H2,1-4H3.

What are the key properties of 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol?

3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol has a molecular weight of 544.77 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol is sourced from PubChem (CID 174172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).