[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C19H20F3N3O4 — CID 8958180

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 8958180) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• PubChem CID: 8958180
• Molecular Formula: C19H20F3N3O4
• Molecular Weight: 411.38 g/mol
• Exact Mass: 411.14
• IUPAC Name: [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• SMILES: CCCNC(=O)[C@@H](C)OC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
• InChI: InChI=1S/C19H20F3N3O4/c1-4-9-23-17(27)12(3)29-18(28)16-15(26)10-11(2)25(24-16)14-8-6-5-7-13(14)19(20,21)22/h5-8,10,12H,4,9H2,1-3H3,(H,23,27)/t12-/m1/s1
• InChIKey: SFVMDODKBRKXNG-GFCCVEGCSA-N
• XLogP: 2.63
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.38
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 8958180) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is CCCNC(=O)[C@@H](C)OC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O.

What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The InChIKey is SFVMDODKBRKXNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-4-9-23-17(27)12(3)29-18(28)16-15(26)10-11(2)25(24-16)14-8-6-5-7-13(14)19(20,21)22/h5-8,10,12H,4,9H2,1-3H3,(H,23,27)/t12-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 8958180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).