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

C20H24F4N8O3 — CID 175517671

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

1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 175517671) has the molecular formula C20H24F4N8O3 and a molecular weight of 500.46 g/mol. Its IUPAC name is 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 175517671
• Molecular Formula: C20H24F4N8O3
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC(COCCC(O)N1CCN(c2ncc(F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C20H24F4N8O3/c1-12(32-14-10-27-28-18(34)16(14)17(29-32)20(22,23)24)11-35-7-2-15(33)30-3-5-31(6-4-30)19-25-8-13(21)9-26-19/h8-10,12,15,33H,2-7,11H2,1H3,(H,28,34)
• InChIKey: MJVUWUOHKZRYGC-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
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-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 175517671) is 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

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

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

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

The InChIKey is MJVUWUOHKZRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N8O3/c1-12(32-14-10-27-28-18(34)16(14)17(29-32)20(22,23)24)11-35-7-2-15(33)30-3-5-31(6-4-30)19-25-8-13(21)9-26-19/h8-10,12,15,33H,2-7,11H2,1H3,(H,28,34).

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

1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 500.46 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 175517671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).