7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide

C26H39F3N4O3 — CID 171492852

About 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide (PubChem CID 171492852) has the molecular formula C26H39F3N4O3 and a molecular weight of 512.62 g/mol. Its IUPAC name is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide
• PubChem CID: 171492852
• Molecular Formula: C26H39F3N4O3
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.30
• IUPAC Name: 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide
• SMILES: CC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=O)C1CC1
• InChI: InChI=1S/C14H16F3N3O2.C12H23NO/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-3-5-6-10-13(9-4-2)12(14)11-7-8-11/h9H,3-6H2,1-2H3,(H,19,22);11H,3-10H2,1-2H3
• InChIKey: PFTLKYGUYRQLOD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide?

The IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide (CID 171492852) is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide.

What is the SMILES notation for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide?

The canonical SMILES for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide is CC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCCCN(CCC)C(=O)C1CC1.

What is the InChIKey of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide?

The InChIKey is PFTLKYGUYRQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2.C12H23NO/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-3-5-6-10-13(9-4-2)12(14)11-7-8-11/h9H,3-6H2,1-2H3,(H,19,22);11H,3-10H2,1-2H3.

What are the key properties of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide?

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide has a molecular weight of 512.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide is sourced from PubChem (CID 171492852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).