1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C23H27F3N8O4 — CID 165392693

About 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392693) has the molecular formula C23H27F3N8O4 and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392693
• Molecular Formula: C23H27F3N8O4
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC(COCCC(=O)N1CCN(c2ncc(C3COC3)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C23H27F3N8O4/c1-14(34-17-10-29-30-21(36)19(17)20(31-34)23(24,25)26)11-37-7-2-18(35)32-3-5-33(6-4-32)22-27-8-15(9-28-22)16-12-38-13-16/h8-10,14,16H,2-7,11-13H2,1H3,(H,30,36)
• InChIKey: SKZAZITXJWSGFS-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	1.36
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-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392693) is 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

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

The canonical SMILES for 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC(COCCC(=O)N1CCN(c2ncc(C3COC3)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

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

The InChIKey is SKZAZITXJWSGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8O4/c1-14(34-17-10-29-30-21(36)19(17)20(31-34)23(24,25)26)11-37-7-2-18(35)32-3-5-33(6-4-32)22-27-8-15(9-28-22)16-12-38-13-16/h8-10,14,16H,2-7,11-13H2,1H3,(H,30,36).

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

1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 536.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[5-(oxetan-3-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).