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

C85H65B2BrCl2F4N12O14S7 — CID 159811314

About 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159811314) has the molecular formula C85H65B2BrCl2F4N12O14S7 and a molecular weight of 1951.42 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159811314
• Molecular Formula: C85H65B2BrCl2F4N12O14S7
• Molecular Weight: 1951.42 g/mol
• Exact Mass: 1948.15
• IUPAC Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1cc(F)ccc1-c1[nH]nc2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccc(F)cc1OC=S.OB(O)c1ccsc1
• InChI: InChI=1S/C24H18FN3O3S2.C20H15ClFN3O3S.C17H12FN3OS.C13H9BrClN3O2S.C7H6BFO3S.C4H5BO2S/c1-15-3-6-18(7-4-15)33(29,30)28-24-22(19(9-11-26-24)16-10-12-32-14-16)23(27-28)20-8-5-17(25)13-21(20)31-2;1-12-3-6-14(7-4-12)29(26,27)25-20-18(16(21)9-10-23-20)19(24-25)15-8-5-13(22)11-17(15)28-2;1-22-14-8-11(18)2-3-13(14)16-15-12(10-5-7-23-9-10)4-6-19-17(15)21-20-16;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;9-5-1-2-6(8(10)11)7(3-5)12-4-13;6-5(7)4-1-2-8-3-4/h3-14H,1-2H3;3-11H,1-2H3;2-9H,1H3,(H,19,20,21);2-7H,1H3;1-4,10-11H;1-3,6-7H
• InChIKey: NLBDWHJPRNGWEL-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 353.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.42
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (CID 159811314) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is COc1cc(F)ccc1-c1[nH]nc2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccc(F)cc1OC=S.OB(O)c1ccsc1.

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

The InChIKey is NLBDWHJPRNGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S2.C20H15ClFN3O3S.C17H12FN3OS.C13H9BrClN3O2S.C7H6BFO3S.C4H5BO2S/c1-15-3-6-18(7-4-15)33(29,30)28-24-22(19(9-11-26-24)16-10-12-32-14-16)23(27-28)20-8-5-17(25)13-21(20)31-2;1-12-3-6-14(7-4-12)29(26,27)25-20-18(16(21)9-10-23-20)19(24-25)15-8-5-13(22)11-17(15)28-2;1-22-14-8-11(18)2-3-13(14)16-15-12(10-5-7-23-9-10)4-6-19-17(15)21-20-16;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;9-5-1-2-6(8(10)11)7(3-5)12-4-13;6-5(7)4-1-2-8-3-4/h3-14H,1-2H3;3-11H,1-2H3;2-9H,1H3,(H,19,20,21);2-7H,1H3;1-4,10-11H;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-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-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-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1951.42 g/mol, XLogP of 17.13, 18 rotatable bonds, 5 hydrogen bond donors, and 29 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-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(4-fluoro-2-methanethioyloxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159811314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).