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

C89H79B2BrCl2N12O18S6 — CID 159388129

About 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159388129) has the molecular formula C89H79B2BrCl2N12O18S6 and a molecular weight of 1969.51 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159388129
• Molecular Formula: C89H79B2BrCl2N12O18S6
• Molecular Weight: 1969.51 g/mol
• Exact Mass: 1966.27
• IUPAC Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccc(-c2[nH]nc3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.Cc1ccc(S(=O)(=O)n2nc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C25H21N3O4S2.C21H18ClN3O4S.C18H15N3O2S.C13H9BrClN3O2S.C8H11BO4.C4H5BO2S/c1-16-4-7-19(8-5-16)34(29,30)28-25-23(20(10-12-26-25)17-11-13-33-15-17)24(27-28)21-9-6-18(31-2)14-22(21)32-3;1-13-4-7-15(8-5-13)30(26,27)25-21-19(17(22)10-11-23-21)20(24-25)16-9-6-14(28-2)12-18(16)29-3;1-22-12-3-4-14(15(9-12)23-2)17-16-13(11-6-8-24-10-11)5-7-19-18(16)21-20-17;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;1-12-6-3-4-7(9(10)11)8(5-6)13-2;6-5(7)4-1-2-8-3-4/h4-15H,1-3H3;4-12H,1-3H3;3-10H,1-2H3,(H,19,20,21);2-7H,1H3;3-5,10-11H,1-2H3;1-3,6-7H
• InChIKey: LLTNHVWXLHGOLP-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 390.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.51
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid (CID 159388129) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is COc1ccc(-c2[nH]nc3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is LLTNHVWXLHGOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2.C21H18ClN3O4S.C18H15N3O2S.C13H9BrClN3O2S.C8H11BO4.C4H5BO2S/c1-16-4-7-19(8-5-16)34(29,30)28-25-23(20(10-12-26-25)17-11-13-33-15-17)24(27-28)21-9-6-18(31-2)14-22(21)32-3;1-13-4-7-15(8-5-13)30(26,27)25-21-19(17(22)10-11-23-21)20(24-25)16-9-6-14(28-2)12-18(16)29-3;1-22-12-3-4-14(15(9-12)23-2)17-16-13(11-6-8-24-10-11)5-7-19-18(16)21-20-17;1-8-2-4-9(5-3-8)21(19,20)18-13-11(12(14)17-18)10(15)6-7-16-13;1-12-6-3-4-7(9(10)11)8(5-6)13-2;6-5(7)4-1-2-8-3-4/h4-15H,1-3H3;4-12H,1-3H3;3-10H,1-2H3,(H,19,20,21);2-7H,1H3;3-5,10-11H,1-2H3;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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1969.51 g/mol, XLogP of 16.28, 21 rotatable bonds, 5 hydrogen bond donors, and 32 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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159388129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).