2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane

C20H26ClN3O2Si — CID 171404399

About 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171404399) has the molecular formula C20H26ClN3O2Si and a molecular weight of 403.99 g/mol. Its IUPAC name is 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171404399
• Molecular Formula: C20H26ClN3O2Si
• Molecular Weight: 403.99 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1cc(COc2ccc3c(Cl)nccc3c2)nn1COCC[Si](C)(C)C
• InChI: InChI=1S/C20H26ClN3O2Si/c1-15-11-17(23-24(15)14-25-9-10-27(2,3)4)13-26-18-5-6-19-16(12-18)7-8-22-20(19)21/h5-8,11-12H,9-10,13-14H2,1-4H3
• InChIKey: AGZVTGGJUOGQEJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.99
LogP ≤ 5	5.28
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-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 171404399) is 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cc(COc2ccc3c(Cl)nccc3c2)nn1COCC[Si](C)(C)C.

What is the InChIKey of 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is AGZVTGGJUOGQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2Si/c1-15-11-17(23-24(15)14-25-9-10-27(2,3)4)13-26-18-5-6-19-16(12-18)7-8-22-20(19)21/h5-8,11-12H,9-10,13-14H2,1-4H3.

What are the key properties of 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 403.99 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(1-chloroisoquinolin-6-yl)oxymethyl]-5-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171404399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).