7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C16H20F3N3O — CID 171493418

About 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493418) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493418
• Molecular Formula: C16H20F3N3O
• Molecular Weight: 327.35 g/mol
• Exact Mass: 327.16
• IUPAC Name: 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(C)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C16H20F3N3O/c1-9(2)15(3)6-7-22(8-15)11-5-4-10-12(16(17,18)19)14(23)21-20-13(10)11/h11H,1,4-8H2,2-3H3,(H,21,23)
• InChIKey: FUFAGYFQGUDXOD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.35
LogP ≤ 5	3.06
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-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493418) is 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

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

The InChIKey is FUFAGYFQGUDXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-9(2)15(3)6-7-22(8-15)11-5-4-10-12(16(17,18)19)14(23)21-20-13(10)11/h11H,1,4-8H2,2-3H3,(H,21,23).

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

7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 327.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).