N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H22N6O3S — CID 55474991

About N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55474991) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 55474991
• Molecular Formula: C22H22N6O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)n1ncc2c(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc(-c3cccs3)nc21
• InChI: InChI=1S/C22H22N6O3S/c1-14(2)27-21-18(13-25-27)17(12-19(26-21)20-4-3-11-32-20)22(29)24-10-9-23-15-5-7-16(8-6-15)28(30)31/h3-8,11-14,23H,9-10H2,1-2H3,(H,24,29)
• InChIKey: RPOQBEAPQOYHPB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55474991) is N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)n1ncc2c(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc(-c3cccs3)nc21.

What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is RPOQBEAPQOYHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-14(2)27-21-18(13-25-27)17(12-19(26-21)20-4-3-11-32-20)22(29)24-10-9-23-15-5-7-16(8-6-15)28(30)31/h3-8,11-14,23H,9-10H2,1-2H3,(H,24,29).

What are the key properties of N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-nitroanilino)ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55474991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).