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

C22H24ClF3N6O3 — CID 165392717

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

1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 165392717) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 165392717
• Molecular Formula: C22H24ClF3N6O3
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CC(COCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1)n1cc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C22H24ClF3N6O3/c1-14(32-12-16(22(24,25)26)20-17(32)11-28-29-21(20)34)13-35-9-4-19(33)31-7-5-30(6-8-31)18-3-2-15(23)10-27-18/h2-3,10-12,14H,4-9,13H2,1H3,(H,29,34)
• InChIKey: ICFGCLGOHUHYKG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 165392717) is 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CC(COCCC(=O)N1CCN(c2ccc(Cl)cn2)CC1)n1cc(C(F)(F)F)c2c(=O)[nH]ncc21.

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

The InChIKey is ICFGCLGOHUHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c1-14(32-12-16(22(24,25)26)20-17(32)11-28-29-21(20)34)13-35-9-4-19(33)31-7-5-30(6-8-31)18-3-2-15(23)10-27-18/h2-3,10-12,14H,4-9,13H2,1H3,(H,29,34).

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

1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 512.92 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 165392717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).