7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol

C26H39F3N4O3 — CID 171493432

About 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol

7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol (PubChem CID 171493432) has the molecular formula C26H39F3N4O3 and a molecular weight of 512.62 g/mol. Its IUPAC name is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol.

Molecular Properties

• Compound Name: 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
• PubChem CID: 171493432
• Molecular Formula: C26H39F3N4O3
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.30
• IUPAC Name: 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
• SMILES: CC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=CO)C1CC1
• InChI: InChI=1S/C13H14F3N3O2.C13H25NO/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9;1-3-5-6-10-14(9-4-2)13(11-15)12-7-8-12/h7,9H,2-5H2,1H3,(H,18,21);11-12,15H,3-10H2,1-2H3
• InChIKey: GFUPHWCLVBVUMO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?

The IUPAC name of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol (CID 171493432) is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol.

What is the SMILES notation for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?

The canonical SMILES for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol is CC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=CO)C1CC1.

What is the InChIKey of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?

The InChIKey is GFUPHWCLVBVUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2.C13H25NO/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9;1-3-5-6-10-14(9-4-2)13(11-15)12-7-8-12/h7,9H,2-5H2,1H3,(H,18,21);11-12,15H,3-10H2,1-2H3.

What are the key properties of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol?

7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol has a molecular weight of 512.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol is sourced from PubChem (CID 171493432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).