3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid

C85H71B2BrCl2N12O14S6 — CID 158485509

About 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid

3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 158485509) has the molecular formula C85H71B2BrCl2N12O14S6 and a molecular weight of 1849.41 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 158485509
• Molecular Formula: C85H71B2BrCl2N12O14S6
• Molecular Weight: 1849.41 g/mol
• Exact Mass: 1846.23
• IUPAC Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccc(-c2[nH]nc3nccc(-c4ccsc4)c23)cc1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)cc1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)cc1.COc1ccc(B(O)O)cc1.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C13H9BrClN3O2S.C7H9BO3.C4H5BO2S/c1-16-3-9-20(10-4-16)32(28,29)27-24-22(21(11-13-25-24)18-12-14-31-15-18)23(26-27)17-5-7-19(30-2)8-6-17;1-13-3-9-16(10-4-13)28(25,26)24-20-18(17(21)11-12-22-20)19(23-24)14-5-7-15(27-2)8-6-14;1-21-13-4-2-11(3-5-13)16-15-14(12-7-9-22-10-12)6-8-18-17(15)20-19-16;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;1-11-7-4-2-6(3-5-7)8(9)10;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,18,19,20);2-7H,1H3;2-5,9-10H,1H3;1-3,6-7H
• InChIKey: HIAXWPMTTSDUNV-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 353.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.41
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (CID 158485509) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is COc1ccc(-c2[nH]nc3nccc(-c4ccsc4)c23)cc1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)cc1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)cc1.COc1ccc(B(O)O)cc1.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

What is the InChIKey of 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is HIAXWPMTTSDUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C13H9BrClN3O2S.C7H9BO3.C4H5BO2S/c1-16-3-9-20(10-4-16)32(28,29)27-24-22(21(11-13-25-24)18-12-14-31-15-18)23(26-27)17-5-7-19(30-2)8-6-17;1-13-3-9-16(10-4-13)28(25,26)24-20-18(17(21)11-12-22-20)19(23-24)14-5-7-15(27-2)8-6-14;1-21-13-4-2-11(3-5-13)16-15-14(12-7-9-22-10-12)6-8-18-17(15)20-19-16;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;1-11-7-4-2-6(3-5-7)8(9)10;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,18,19,20);2-7H,1H3;2-5,9-10H,1H3;1-3,6-7H.

What are the key properties of 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid?

3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1849.41 g/mol, XLogP of 16.24, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-methoxyphenyl)boronic acid;3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 158485509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).