1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C30H33BN4O6S2 — CID 71055218

About 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 71055218) has the molecular formula C30H33BN4O6S2 and a molecular weight of 620.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 71055218
• Molecular Formula: C30H33BN4O6S2
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.19
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)N2NCC=C2c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cc1
• InChI: InChI=1S/C30H33BN4O6S2/c1-20-7-11-23(12-8-20)42(36,37)34-19-26(27-15-16-33-35(27)43(38,39)24-13-9-21(2)10-14-24)25-17-22(18-32-28(25)34)31-40-29(3,4)30(5,6)41-31/h7-15,17-19,33H,16H2,1-6H3
• InChIKey: RMACLNCXVOAGOC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 71055218) is 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)N2NCC=C2c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cc1.

What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is RMACLNCXVOAGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BN4O6S2/c1-20-7-11-23(12-8-20)42(36,37)34-19-26(27-15-16-33-35(27)43(38,39)24-13-9-21(2)10-14-24)25-17-22(18-32-28(25)34)31-40-29(3,4)30(5,6)41-31/h7-15,17-19,33H,16H2,1-6H3.

What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 620.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71055218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).