[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C23H20F3N3O4 — CID 55423103

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 55423103) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• PubChem CID: 55423103
• Molecular Formula: C23H20F3N3O4
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.14
• IUPAC Name: [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• SMILES: Cc1cc(=O)c(C(=O)OC(C(=O)N(C)C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H20F3N3O4/c1-14-12-18(30)19(27-29(14)17-11-7-10-16(13-17)23(24,25)26)22(32)33-20(21(31)28(2)3)15-8-5-4-6-9-15/h4-13,20H,1-3H3
• InChIKey: VRYHTDKFKMBLED-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 55423103) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OC(C(=O)N(C)C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The InChIKey is VRYHTDKFKMBLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-14-12-18(30)19(27-29(14)17-11-7-10-16(13-17)23(24,25)26)22(32)33-20(21(31)28(2)3)15-8-5-4-6-9-15/h4-13,20H,1-3H3.

What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 55423103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).