7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C17H20F3N3O — CID 171493650

About 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493650) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493650
• Molecular Formula: C17H20F3N3O
• Molecular Weight: 339.36 g/mol
• Exact Mass: 339.16
• IUPAC Name: 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: CC(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C17H20F3N3O/c1-9(10-3-2-4-10)11-7-23(8-11)13-6-5-12-14(17(18,19)20)16(24)22-21-15(12)13/h11,13H,2-8H2,1H3,(H,22,24)
• InChIKey: OTUBRFZFAYPNCR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.36
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493650) is 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

What is the InChIKey of 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is OTUBRFZFAYPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-9(10-3-2-4-10)11-7-23(8-11)13-6-5-12-14(17(18,19)20)16(24)22-21-15(12)13/h11,13H,2-8H2,1H3,(H,22,24).

What are the key properties of 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 339.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-cyclobutylideneethyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).