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

C23H27F3N8O3 — CID 165392614

About 1-[1-[3-[4-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392614) has the molecular formula C23H27F3N8O3 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[1-[3-[4-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392614
• Molecular Formula: C23H27F3N8O3
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.22
• IUPAC Name: 1-[1-[3-[4-(5-cyclopropylpyrimidin-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(C3CC3)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C23H27F3N8O3/c1-14(34-17-12-29-30-21(36)19(17)20(31-34)23(24,25)26)13-37-9-4-18(35)32-5-7-33(8-6-32)22-27-10-16(11-28-22)15-2-3-15/h10-12,14-15H,2-9,13H2,1H3,(H,30,36)
• InChIKey: NPKUIAQBOCEHKM-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	2.12
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-[1-[3-[4-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392614) is 1-[1-[3-[4-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-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-cyclopropylpyrimidin-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(C3CC3)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

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

The InChIKey is NPKUIAQBOCEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8O3/c1-14(34-17-12-29-30-21(36)19(17)20(31-34)23(24,25)26)13-37-9-4-18(35)32-5-7-33(8-6-32)22-27-10-16(11-28-22)15-2-3-15/h10-12,14-15H,2-9,13H2,1H3,(H,30,36).

What are the key properties of 1-[1-[3-[4-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-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 520.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(5-cyclopropylpyrimidin-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 165392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).