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

C85H71B2BrCl2N12O14S6 — CID 158690665

About 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 158690665) 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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 158690665
• 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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccccc1-c1[nH]nc2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.OCc1ccccc1B(O)O
• InChI: InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C13H9BrClN3O2S.C7H9BO3.C4H5BO2S/c1-16-7-9-18(10-8-16)32(28,29)27-24-22(19(11-13-25-24)17-12-14-31-15-17)23(26-27)20-5-3-4-6-21(20)30-2;1-13-7-9-14(10-8-13)28(25,26)24-20-18(16(21)11-12-22-20)19(23-24)15-5-3-4-6-17(15)27-2;1-21-14-5-3-2-4-13(14)16-15-12(11-7-9-22-10-11)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;9-5-6-3-1-2-4-7(6)8(10)11;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;1-4,9-11H,5H2;1-3,6-7H
• InChIKey: IGHRCTYJKBTRGO-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 364.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1849.41
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	6
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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (CID 158690665) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is COc1ccccc1-c1[nH]nc2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.OCc1ccccc1B(O)O.

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

The InChIKey is IGHRCTYJKBTRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C13H9BrClN3O2S.C7H9BO3.C4H5BO2S/c1-16-7-9-18(10-8-16)32(28,29)27-24-22(19(11-13-25-24)17-12-14-31-15-17)23(26-27)20-5-3-4-6-21(20)30-2;1-13-7-9-14(10-8-13)28(25,26)24-20-18(16(21)11-12-22-20)19(23-24)15-5-3-4-6-17(15)27-2;1-21-14-5-3-2-4-13(14)16-15-12(11-7-9-22-10-11)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;9-5-6-3-1-2-4-7(6)8(10)11;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;1-4,9-11H,5H2;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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-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 15.73, 17 rotatable bonds, 6 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-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;[2-(hydroxymethyl)phenyl]boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 158690665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).