1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C36H36N6O4S — CID 131741753

About 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 131741753) has the molecular formula C36H36N6O4S and a molecular weight of 648.79 g/mol. Its IUPAC name is 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 131741753
• Molecular Formula: C36H36N6O4S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.25
• IUPAC Name: 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4ccc(OCCCN(C)C)cc4)cnc32)cc1
• InChI: InChI=1S/C36H36N6O4S/c1-26-10-16-32(17-11-26)47(44,45)42-25-34(39-36(43)30-22-38-41(24-30)23-27-8-5-4-6-9-27)33-20-29(21-37-35(33)42)28-12-14-31(15-13-28)46-19-7-18-40(2)3/h4-6,8-17,20-22,24-25H,7,18-19,23H2,1-3H3,(H,39,43)
• InChIKey: XFPUFBHANVVZFG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 131741753) is 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4ccc(OCCCN(C)C)cc4)cnc32)cc1.

What is the InChIKey of 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is XFPUFBHANVVZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S/c1-26-10-16-32(17-11-26)47(44,45)42-25-34(39-36(43)30-22-38-41(24-30)23-27-8-5-4-6-9-27)33-20-29(21-37-35(33)42)28-12-14-31(15-13-28)46-19-7-18-40(2)3/h4-6,8-17,20-22,24-25H,7,18-19,23H2,1-3H3,(H,39,43).

What are the key properties of 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 648.79 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 131741753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).