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

C81H59B2BrCl2F4N12O10S6 — CID 159733457

About 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159733457) has the molecular formula C81H59B2BrCl2F4N12O10S6 and a molecular weight of 1801.26 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159733457
• Molecular Formula: C81H59B2BrCl2F4N12O10S6
• Molecular Weight: 1801.26 g/mol
• Exact Mass: 1798.15
• IUPAC Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.Fc1ccccc1-c1[nH]nc2nccc(-c3ccsc3)c12.OB(O)c1ccccc1F.OB(O)c1ccsc1
• InChI: InChI=1S/C23H16FN3O2S2.C19H13ClFN3O2S.C16H10FN3S.C13H9BrClN3O2S.C6H6BFO2.C4H5BO2S/c1-15-6-8-17(9-7-15)31(28,29)27-23-21(18(10-12-25-23)16-11-13-30-14-16)22(26-27)19-4-2-3-5-20(19)24;1-12-6-8-13(9-7-12)27(25,26)24-19-17(15(20)10-11-22-19)18(23-24)14-4-2-3-5-16(14)21;17-13-4-2-1-3-12(13)15-14-11(10-6-8-21-9-10)5-7-18-16(14)20-19-15;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;8-6-4-2-1-3-5(6)7(9)10;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,18,19,20);2-7H,1H3;1-4,9-10H;1-3,6-7H
• InChIKey: NBNLCMCWKMUXDN-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 317.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.26
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (CID 159733457) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.Fc1ccccc1-c1[nH]nc2nccc(-c3ccsc3)c12.OB(O)c1ccccc1F.OB(O)c1ccsc1.

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

The InChIKey is NBNLCMCWKMUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S2.C19H13ClFN3O2S.C16H10FN3S.C13H9BrClN3O2S.C6H6BFO2.C4H5BO2S/c1-15-6-8-17(9-7-15)31(28,29)27-23-21(18(10-12-25-23)16-11-13-30-14-16)22(26-27)19-4-2-3-5-20(19)24;1-12-6-8-13(9-7-12)27(25,26)24-19-17(15(20)10-11-22-19)18(23-24)14-4-2-3-5-16(14)21;17-13-4-2-1-3-12(13)15-14-11(10-6-8-21-9-10)5-7-18-16(14)20-19-15;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;8-6-4-2-1-3-5(6)7(9)10;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,18,19,20);2-7H,1H3;1-4,9-10H;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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1801.26 g/mol, XLogP of 16.77, 13 rotatable bonds, 5 hydrogen bond donors, and 24 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-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159733457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).