[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C22H25N5O5 — CID 26179748

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 26179748) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 26179748
• Molecular Formula: C22H25N5O5
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.19
• IUPAC Name: [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H25N5O5/c1-12(2)18-9-15(16-10-23-26(13(3)4)21(16)25-18)22(29)32-11-20(28)24-17-7-6-14(5)8-19(17)27(30)31/h6-10,12-13H,11H2,1-5H3,(H,24,28)
• InChIKey: SHZZOJBHHASJHH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 26179748) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is SHZZOJBHHASJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-12(2)18-9-15(16-10-23-26(13(3)4)21(16)25-18)22(29)32-11-20(28)24-17-7-6-14(5)8-19(17)27(30)31/h6-10,12-13H,11H2,1-5H3,(H,24,28).

What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 26179748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).