N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide

C21H24N8O4S — CID 25170004

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 25170004) has the molecular formula C21H24N8O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide
• PubChem CID: 25170004
• Molecular Formula: C21H24N8O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide
• SMILES: CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
• InChI: InChI=1S/C21H24N8O4S/c1-25(2)9-10-26(3)19-6-5-18(29(30)31)12-21(19)34(32,33)27(4)23-14-17-15-24-28-8-7-16(13-22)11-20(17)28/h5-8,11-12,14-15H,9-10H2,1-4H3/b23-14+
• InChIKey: UZWYFVJGBGJHHK-OEAKJJBVSA-N
• XLogP: 1.77
• TPSA: 140.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide?

The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide (CID 25170004) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide?

The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide is CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.

What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide?

The InChIKey is UZWYFVJGBGJHHK-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24N8O4S/c1-25(2)9-10-26(3)19-6-5-18(29(30)31)12-21(19)34(32,33)27(4)23-14-17-15-24-28-8-7-16(13-22)11-20(17)28/h5-8,11-12,14-15H,9-10H2,1-4H3/b23-14+.

What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide?

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 484.54 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25170004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).