[2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C25H21ClN4O3 — CID 55305252

About [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305252) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55305252
• Molecular Formula: C25H21ClN4O3
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.13
• IUPAC Name: [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)n2)n1
• InChI: InChI=1S/C25H21ClN4O3/c1-16-14-17(2)30(29-16)22-13-12-20(26)24(28-22)25(32)33-15-23(31)27-21-11-7-6-10-19(21)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31)
• InChIKey: PGGKTNDHTSFYIM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305252) is [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3-c3ccccc3)n2)n1.

What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is PGGKTNDHTSFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-16-14-17(2)30(29-16)22-13-12-20(26)24(28-22)25(32)33-15-23(31)27-21-11-7-6-10-19(21)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31).

What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

[2-oxo-2-(2-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 5.00, 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-phenylanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).