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

C25H21ClN4O4 — CID 55305481

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

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305481) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55305481
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)n2)n1
• InChI: InChI=1S/C25H21ClN4O4/c1-16-14-17(2)30(29-16)22-13-12-19(26)24(28-22)25(32)33-15-23(31)27-20-10-6-7-11-21(20)34-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31)
• InChIKey: MJHVIVAYKAHDDL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305481) is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

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

The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)n2)n1.

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

The InChIKey is MJHVIVAYKAHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-16-14-17(2)30(29-16)22-13-12-19(26)24(28-22)25(32)33-15-23(31)27-20-10-6-7-11-21(20)34-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31).

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

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).