2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C113H117BI3N25O17S4 — CID 158756811

About 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158756811) has the molecular formula C113H117BI3N25O17S4 and a molecular weight of 2617.13 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158756811
• Molecular Formula: C113H117BI3N25O17S4
• Molecular Weight: 2617.13 g/mol
• Exact Mass: 2615.52
• IUPAC Name: 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)(C)OC(=O)Cc1cnc2c(c1)cc(I)n2S(=O)(=O)c1ccccc1.Cc1[nH]nc(C(=O)Cc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1C.Cc1[nH]nc(C(=O)O)c1C.Cc1nn(C)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.Cc1nn(C)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2n1S(=O)(=O)c1ccccc1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Nc1cnc2c(c1)cc(I)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H24N6O3S.C20H17IN4O3S.C19H19IN2O4S.C19H20N6O.C13H10IN3O2S.C11H19BN2O2.C6H8N2O2/c1-15-16(2)27-28-24(15)23(32)11-18-10-19-12-22(21-14-30(4)29-17(21)3)31(25(19)26-13-18)35(33,34)20-8-6-5-7-9-20;1-12-13(2)23-24-19(12)17(26)9-14-8-15-10-18(21)25(20(15)22-11-14)29(27,28)16-6-4-3-5-7-16;1-19(2,3)26-17(23)10-13-9-14-11-16(20)22(18(14)21-12-13)27(24,25)15-7-5-4-6-8-15;1-10-11(2)22-23-18(10)17(26)6-13-5-14-7-16(21-19(14)20-8-13)15-9-25(4)24-12(15)3;14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;1-3-4(2)7-8-5(3)6(9)10/h5-10,12-14H,11H2,1-4H3,(H,27,28);3-8,10-11H,9H2,1-2H3,(H,23,24);4-9,11-12H,10H2,1-3H3;5,7-9H,6H2,1-4H3,(H,20,21)(H,22,23);1-8H,15H2;7H,1-6H3;1-2H3,(H,7,8)(H,9,10)
• InChIKey: IOEDQIUWTYDPQQ-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 563.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.13
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158756811) is 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OC(=O)Cc1cnc2c(c1)cc(I)n2S(=O)(=O)c1ccccc1.Cc1[nH]nc(C(=O)Cc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1C.Cc1[nH]nc(C(=O)O)c1C.Cc1nn(C)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.Cc1nn(C)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2n1S(=O)(=O)c1ccccc1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Nc1cnc2c(c1)cc(I)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is IOEDQIUWTYDPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S.C20H17IN4O3S.C19H19IN2O4S.C19H20N6O.C13H10IN3O2S.C11H19BN2O2.C6H8N2O2/c1-15-16(2)27-28-24(15)23(32)11-18-10-19-12-22(21-14-30(4)29-17(21)3)31(25(19)26-13-18)35(33,34)20-8-6-5-7-9-20;1-12-13(2)23-24-19(12)17(26)9-14-8-15-10-18(21)25(20(15)22-11-14)29(27,28)16-6-4-3-5-7-16;1-19(2,3)26-17(23)10-13-9-14-11-16(20)22(18(14)21-12-13)27(24,25)15-7-5-4-6-8-15;1-10-11(2)22-23-18(10)17(26)6-13-5-14-7-16(21-19(14)20-8-13)15-9-25(4)24-12(15)3;14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;1-3-4(2)7-8-5(3)6(9)10/h5-10,12-14H,11H2,1-4H3,(H,27,28);3-8,10-11H,9H2,1-2H3,(H,23,24);4-9,11-12H,10H2,1-3H3;5,7-9H,6H2,1-4H3,(H,20,21)(H,22,23);1-8H,15H2;7H,1-6H3;1-2H3,(H,7,8)(H,9,10).

What are the key properties of 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 2617.13 g/mol, XLogP of 18.40, 23 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158756811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).