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

C21H23ClF3N7O3 — CID 165393137

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

1-[1-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165393137) has the molecular formula C21H23ClF3N7O3 and a molecular weight of 513.91 g/mol. Its IUPAC name is 1-[1-[3-[4-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165393137
• Molecular Formula: C21H23ClF3N7O3
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-[1-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC(COCCC(=O)N1CCN(c2ncccc2Cl)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C21H23ClF3N7O3/c1-13(32-15-11-27-28-20(34)17(15)18(29-32)21(23,24)25)12-35-10-4-16(33)30-6-8-31(9-7-30)19-14(22)3-2-5-26-19/h2-3,5,11,13H,4,6-10,12H2,1H3,(H,28,34)
• InChIKey: WANJHABZAVPGLX-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165393137) is 1-[1-[3-[4-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC(COCCC(=O)N1CCN(c2ncccc2Cl)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

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

The InChIKey is WANJHABZAVPGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N7O3/c1-13(32-15-11-27-28-20(34)17(15)18(29-32)21(23,24)25)12-35-10-4-16(33)30-6-8-31(9-7-30)19-14(22)3-2-5-26-19/h2-3,5,11,13H,4,6-10,12H2,1H3,(H,28,34).

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

1-[1-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 513.91 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165393137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).