1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C31H32BN5O5S — CID 123169593

About 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 123169593) has the molecular formula C31H32BN5O5S and a molecular weight of 597.51 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 123169593
• Molecular Formula: C31H32BN5O5S
• Molecular Weight: 597.51 g/mol
• Exact Mass: 597.22
• IUPAC Name: 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
• InChI: InChI=1S/C31H32BN5O5S/c1-21-11-13-25(14-12-21)43(39,40)37-20-27(35-29(38)23-16-34-36(19-23)18-22-9-7-6-8-10-22)26-15-24(17-33-28(26)37)32-41-30(2,3)31(4,5)42-32/h6-17,19-20H,18H2,1-5H3,(H,35,38)
• InChIKey: RLIKCTSDMAQFES-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	4.38
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-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 123169593) is 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.

What is the InChIKey of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is RLIKCTSDMAQFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BN5O5S/c1-21-11-13-25(14-12-21)43(39,40)37-20-27(35-29(38)23-16-34-36(19-23)18-22-9-7-6-8-10-22)26-15-24(17-33-28(26)37)32-41-30(2,3)31(4,5)42-32/h6-17,19-20H,18H2,1-5H3,(H,35,38).

What are the key properties of 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 597.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123169593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).