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

C21H25F3N8O3 — CID 165392829

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

3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 165392829) has the molecular formula C21H25F3N8O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 165392829
• Molecular Formula: C21H25F3N8O3
• Molecular Weight: 494.48 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: Cc1nn(C(C)COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C21H25F3N8O3/c1-13(32-16-11-27-28-19(34)18(16)14(2)29-32)12-35-8-3-17(33)30-4-6-31(7-5-30)20-25-9-15(10-26-20)21(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,28,34)
• InChIKey: RHJGQUBLRMAVSU-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 165392829) is 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1nn(C(C)COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is RHJGQUBLRMAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O3/c1-13(32-16-11-27-28-19(34)18(16)14(2)29-32)12-35-8-3-17(33)30-4-6-31(7-5-30)20-25-9-15(10-26-20)21(22,23)24/h9-11,13H,3-8,12H2,1-2H3,(H,28,34).

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

3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 494.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 165392829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).