7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane

C25H39F3N4O3 — CID 171493459

About 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane

7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane (PubChem CID 171493459) has the molecular formula C25H39F3N4O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane.

Molecular Properties

• Compound Name: 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane
• PubChem CID: 171493459
• Molecular Formula: C25H39F3N4O3
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.30
• IUPAC Name: 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane
• SMILES: CC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CC1CC1.CCCCN(C=O)CCC
• InChI: InChI=1S/C13H14F3N3O2.C8H17NO.C4H8/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9;1-3-5-7-9(8-10)6-4-2;1-4-2-3-4/h7,9H,2-5H2,1H3,(H,18,21);8H,3-7H2,1-2H3;4H,2-3H2,1H3
• InChIKey: JHHPUEUXWNGFNR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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;N-butyl-N-propylformamide;methylcyclopropane?

The IUPAC name of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane (CID 171493459) is 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane.

What is the SMILES notation for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane?

The canonical SMILES for 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane is CC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CC1CC1.CCCCN(C=O)CCC.

What is the InChIKey of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane?

The InChIKey is JHHPUEUXWNGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2.C8H17NO.C4H8/c1-6(20)7-4-19(5-7)9-3-2-8-10(13(14,15)16)12(21)18-17-11(8)9;1-3-5-7-9(8-10)6-4-2;1-4-2-3-4/h7,9H,2-5H2,1H3,(H,18,21);8H,3-7H2,1-2H3;4H,2-3H2,1H3.

What are the key properties of 7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane?

7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylformamide;methylcyclopropane has a molecular weight of 500.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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;N-butyl-N-propylformamide;methylcyclopropane is sourced from PubChem (CID 171493459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).