methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

C25H29BrN4O5SSi — CID 140878903

About methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (PubChem CID 140878903) has the molecular formula C25H29BrN4O5SSi and a molecular weight of 605.59 g/mol. Its IUPAC name is methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
• PubChem CID: 140878903
• Molecular Formula: C25H29BrN4O5SSi
• Molecular Weight: 605.59 g/mol
• Exact Mass: 604.08
• IUPAC Name: methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(-c2nn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H29BrN4O5SSi/c1-17-6-8-20(9-7-17)36(32,33)30-15-18(12-22(30)25(31)34-2)23-21-13-19(26)14-27-24(21)29(28-23)16-35-10-11-37(3,4)5/h6-9,12-15H,10-11,16H2,1-5H3
• InChIKey: JHISVJFOPFGLQK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 105.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
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 methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (CID 140878903) is methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(-c2nn(COCC[Si](C)(C)C)c3ncc(Br)cc23)cn1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?

The InChIKey is JHISVJFOPFGLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O5SSi/c1-17-6-8-20(9-7-17)36(32,33)30-15-18(12-22(30)25(31)34-2)23-21-13-19(26)14-27-24(21)29(28-23)16-35-10-11-37(3,4)5/h6-9,12-15H,10-11,16H2,1-5H3.

What are the key properties of methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?

methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate has a molecular weight of 605.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 140878903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).