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

C19H21F3N8O3 — CID 165392856

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

1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 165392856) has the molecular formula C19H21F3N8O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 165392856
• Molecular Formula: C19H21F3N8O3
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: O=C(CCOCCn1ncc2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C19H21F3N8O3/c20-19(21,22)13-9-23-18(24-10-13)29-4-2-28(3-5-29)16(31)1-7-33-8-6-30-15-12-25-27-17(32)14(15)11-26-30/h9-12H,1-8H2,(H,27,32)
• InChIKey: SGTOZBTYRPFVKY-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	0.68
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 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?

The IUPAC name of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 165392856) is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is O=C(CCOCCn1ncc2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

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

The InChIKey is SGTOZBTYRPFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O3/c20-19(21,22)13-9-23-18(24-10-13)29-4-2-28(3-5-29)16(31)1-7-33-8-6-30-15-12-25-27-17(32)14(15)11-26-30/h9-12H,1-8H2,(H,27,32).

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

1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 466.42 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 165392856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).