[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C20H17Cl3N4O3 — CID 46604992

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46604992) has the molecular formula C20H17Cl3N4O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
• PubChem CID: 46604992
• Molecular Formula: C20H17Cl3N4O3
• Molecular Weight: 467.74 g/mol
• Exact Mass: 466.04
• IUPAC Name: [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
• SMILES: CC(C)c1c(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cnn1-c1ccccn1
• InChI: InChI=1S/C20H17Cl3N4O3/c1-11(2)19-13(9-25-27(19)16-5-3-4-6-24-16)20(29)30-10-17(28)26-18-14(22)7-12(21)8-15(18)23/h3-9,11H,10H2,1-2H3,(H,26,28)
• InChIKey: OYXXDWCRROSBQT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.74
LogP ≤ 5	5.15
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-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46604992) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cnn1-c1ccccn1.

What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The InChIKey is OYXXDWCRROSBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O3/c1-11(2)19-13(9-25-27(19)16-5-3-4-6-24-16)20(29)30-10-17(28)26-18-14(22)7-12(21)8-15(18)23/h3-9,11H,10H2,1-2H3,(H,26,28).

What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 467.74 g/mol, XLogP of 5.15, 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-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46604992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).