3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide

C31H40FN4O5Si+ — CID 169292770

About 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide

3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide (PubChem CID 169292770) has the molecular formula C31H40FN4O5Si+ and a molecular weight of 595.77 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide
• PubChem CID: 169292770
• Molecular Formula: C31H40FN4O5Si+
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.27
• IUPAC Name: 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide
• SMILES: CCOc1cc(C(=O)N(C)C(C)c2c[n+](O)c(CO)c3cnn(COCC[Si](C)(C)C)c23)ccc1-c1cccc(F)c1
• InChI: InChI=1S/C31H40FN4O5Si/c1-7-41-29-16-23(11-12-25(29)22-9-8-10-24(32)15-22)31(38)34(3)21(2)27-18-36(39)28(19-37)26-17-33-35(30(26)27)20-40-13-14-42(4,5)6/h8-12,15-18,21,37,39H,7,13-14,19-20H2,1-6H3/q+1
• InChIKey: UYAVFMDNXSKKMY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide?

The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide (CID 169292770) is 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide.

What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide?

The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)C(C)c2c[n+](O)c(CO)c3cnn(COCC[Si](C)(C)C)c23)ccc1-c1cccc(F)c1.

What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide?

The InChIKey is UYAVFMDNXSKKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN4O5Si/c1-7-41-29-16-23(11-12-25(29)22-9-8-10-24(32)15-22)31(38)34(3)21(2)27-18-36(39)28(19-37)26-17-33-35(30(26)27)20-40-13-14-42(4,5)6/h8-12,15-18,21,37,39H,7,13-14,19-20H2,1-6H3/q+1.

What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide?

3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide has a molecular weight of 595.77 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-4-(3-fluorophenyl)-N-[1-[5-hydroxy-4-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridin-5-ium-7-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 169292770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).