2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C21H31BrN4OSi — CID 123479239

About 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123479239) has the molecular formula C21H31BrN4OSi and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 123479239
• Molecular Formula: C21H31BrN4OSi
• Molecular Weight: 463.50 g/mol
• Exact Mass: 462.15
• IUPAC Name: 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CCC(CC)n1cc(-c2cnn(COCC[Si](C)(C)C)c2)c2cc(Br)ncc21
• InChI: InChI=1S/C21H31BrN4OSi/c1-6-17(7-2)26-14-19(18-10-21(22)23-12-20(18)26)16-11-24-25(13-16)15-27-8-9-28(3,4)5/h10-14,17H,6-9,15H2,1-5H3
• InChIKey: NKRUYBJDHRJFDO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123479239) is 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CCC(CC)n1cc(-c2cnn(COCC[Si](C)(C)C)c2)c2cc(Br)ncc21.

What is the InChIKey of 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is NKRUYBJDHRJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4OSi/c1-6-17(7-2)26-14-19(18-10-21(22)23-12-20(18)26)16-11-24-25(13-16)15-27-8-9-28(3,4)5/h10-14,17H,6-9,15H2,1-5H3.

What are the key properties of 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 463.50 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-bromo-1-pentan-3-ylpyrrolo[2,3-c]pyridin-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123479239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).