1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C19H20F6N8O4 — CID 165392967

About 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392967) has the molecular formula C19H20F6N8O4 and a molecular weight of 538.41 g/mol. Its IUPAC name is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392967
• Molecular Formula: C19H20F6N8O4
• Molecular Weight: 538.41 g/mol
• Exact Mass: 538.15
• IUPAC Name: 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC(COCCC(=O)N1CCN(c2nnc(C(F)(F)F)o2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C19H20F6N8O4/c1-10(33-11-8-26-27-15(35)13(11)14(30-33)18(20,21)22)9-36-7-2-12(34)31-3-5-32(6-4-31)17-29-28-16(37-17)19(23,24)25/h8,10H,2-7,9H2,1H3,(H,27,35)
• InChIKey: KMWASTMLIZEIRH-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 135.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392967) is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC(COCCC(=O)N1CCN(c2nnc(C(F)(F)F)o2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

What is the InChIKey of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The InChIKey is KMWASTMLIZEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N8O4/c1-10(33-11-8-26-27-15(35)13(11)14(30-33)18(20,21)22)9-36-7-2-12(34)31-3-5-32(6-4-31)17-29-28-16(37-17)19(23,24)25/h8,10H,2-7,9H2,1H3,(H,27,35).

What are the key properties of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 538.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).