5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate

C80H86BrI3N18O9Si2 — CID 158423425

About 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate

5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate (PubChem CID 158423425) has the molecular formula C80H86BrI3N18O9Si2 and a molecular weight of 1960.47 g/mol. Its IUPAC name is 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate
• PubChem CID: 158423425
• Molecular Formula: C80H86BrI3N18O9Si2
• Molecular Weight: 1960.47 g/mol
• Exact Mass: 1958.27
• IUPAC Name: 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate
• SMILES: Brc1cnc2[nH]ncc2c1.CN(C)CCN1CCN(C(=O)c2cccc(-c3cnc4c(c3)c(I)nn4COCC[Si](C)(C)C)c2)CC1.COC(=O)c1cccc(-c2cnc3[nH]ncc3c2)c1.COC(=O)c1cccc(-c2cnc3n[nH]c(I)c3c2)c1.C[Si](C)(C)CCOCn1nc(I)c2cc(-c3cccc(C(=O)O)c3)cnc21
• InChI: InChI=1S/C27H39IN6O2Si.C19H22IN3O3Si.C14H10IN3O2.C14H11N3O2.C6H4BrN3/c1-31(2)9-10-32-11-13-33(14-12-32)27(35)22-8-6-7-21(17-22)23-18-24-25(28)30-34(26(24)29-19-23)20-36-15-16-37(3,4)5;1-27(2,3)8-7-26-12-23-18-16(17(20)22-23)10-15(11-21-18)13-5-4-6-14(9-13)19(24)25;1-20-14(19)9-4-2-3-8(5-9)10-6-11-12(15)17-18-13(11)16-7-10;1-19-14(18)10-4-2-3-9(5-10)11-6-12-8-16-17-13(12)15-7-11;7-5-1-4-2-9-10-6(4)8-3-5/h6-8,17-19H,9-16,20H2,1-5H3;4-6,9-11H,7-8,12H2,1-3H3,(H,24,25);2-7H,1H3,(H,16,17,18);2-8H,1H3,(H,15,16,17);1-3H,(H,8,9,10)
• InChIKey: HATJRCSPQDJMOF-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 321.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.47
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate?

The IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate (CID 158423425) is 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate.

What is the SMILES notation for 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate?

The canonical SMILES for 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate is Brc1cnc2[nH]ncc2c1.CN(C)CCN1CCN(C(=O)c2cccc(-c3cnc4c(c3)c(I)nn4COCC[Si](C)(C)C)c2)CC1.COC(=O)c1cccc(-c2cnc3[nH]ncc3c2)c1.COC(=O)c1cccc(-c2cnc3n[nH]c(I)c3c2)c1.C[Si](C)(C)CCOCn1nc(I)c2cc(-c3cccc(C(=O)O)c3)cnc21.

What is the InChIKey of 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate?

The InChIKey is HATJRCSPQDJMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39IN6O2Si.C19H22IN3O3Si.C14H10IN3O2.C14H11N3O2.C6H4BrN3/c1-31(2)9-10-32-11-13-33(14-12-32)27(35)22-8-6-7-21(17-22)23-18-24-25(28)30-34(26(24)29-19-23)20-36-15-16-37(3,4)5;1-27(2,3)8-7-26-12-23-18-16(17(20)22-23)10-15(11-21-18)13-5-4-6-14(9-13)19(24)25;1-20-14(19)9-4-2-3-8(5-9)10-6-11-12(15)17-18-13(11)16-7-10;1-19-14(18)10-4-2-3-9(5-10)11-6-12-8-16-17-13(12)15-7-11;7-5-1-4-2-9-10-6(4)8-3-5/h6-8,17-19H,9-16,20H2,1-5H3;4-6,9-11H,7-8,12H2,1-3H3,(H,24,25);2-7H,1H3,(H,16,17,18);2-8H,1H3,(H,15,16,17);1-3H,(H,8,9,10).

What are the key properties of 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate?

5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate has a molecular weight of 1960.47 g/mol, XLogP of 16.20, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrazolo[3,4-b]pyridine;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]methanone;3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;methyl 3-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)benzoate;methyl 3-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate is sourced from PubChem (CID 158423425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).