[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H28N4O3 — CID 30800165

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30800165) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 30800165
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1cc(C)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(C)c1
• InChI: InChI=1S/C27H28N4O3/c1-16(2)31-26-22(14-28-31)21(13-23(29-26)20-9-7-6-8-10-20)27(33)34-15-24(32)30-25-18(4)11-17(3)12-19(25)5/h6-14,16H,15H2,1-5H3,(H,30,32)
• InChIKey: JSSTUEJIKMQDNU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 30800165) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(C)c1.

What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is JSSTUEJIKMQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16(2)31-26-22(14-28-31)21(13-23(29-26)20-9-7-6-8-10-20)27(33)34-15-24(32)30-25-18(4)11-17(3)12-19(25)5/h6-14,16H,15H2,1-5H3,(H,30,32).

What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30800165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).