[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C30H26N4O3 — CID 46696785

About [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46696785) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46696785
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C30H26N4O3/c1-20-10-9-11-21(2)28(20)33-27(35)19-37-30(36)24-16-26(23-14-7-4-8-15-23)32-29-25(24)17-31-34(29)18-22-12-5-3-6-13-22/h3-17H,18-19H2,1-2H3,(H,33,35)
• InChIKey: GQZNPWGYXYTRRZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46696785) is [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1.

What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is GQZNPWGYXYTRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-20-10-9-11-21(2)28(20)33-27(35)19-37-30(36)24-16-26(23-14-7-4-8-15-23)32-29-25(24)17-31-34(29)18-22-12-5-3-6-13-22/h3-17H,18-19H2,1-2H3,(H,33,35).

What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46696785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).