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

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

1-[2-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 165393098) has the molecular formula C20H23F3N8O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-[2-[2-methyl-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-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID	165393098
Molecular Formula	C20H23F3N8O3
Molecular Weight	480.45 g/mol
Exact Mass	480.18
IUPAC Name	1-[2-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILES	CC(COCCn1ncc2c(=O)[nH]ncc21)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChI	InChI=1S/C20H23F3N8O3/c1-13(12-34-7-6-31-16-11-26-28-17(32)15(16)10-27-31)18(33)29-2-4-30(5-3-29)19-24-8-14(9-25-19)20(21,22)23/h8-11,13H,2-7,12H2,1H3,(H,28,32)
InChIKey	XPQDETVKFFZPFL-UHFFFAOYSA-N
XLogP	0.93
TPSA	122.13 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-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-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 165393098) is 1-[2-[2-methyl-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-[2-methyl-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-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is CC(COCCn1ncc2c(=O)[nH]ncc21)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 1-[2-[2-methyl-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 XPQDETVKFFZPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O3/c1-13(12-34-7-6-31-16-11-26-28-17(32)15(16)10-27-31)18(33)29-2-4-30(5-3-29)19-24-8-14(9-25-19)20(21,22)23/h8-11,13H,2-7,12H2,1H3,(H,28,32).

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

1-[2-[2-methyl-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 480.45 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-methyl-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 165393098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).