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

C22H27F2N7O3 — CID 174354236

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

1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354236) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354236
• Molecular Formula: C22H27F2N7O3
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: Cc1nn(C(C)COCCC(=O)N2CCN(c3ccc(C(F)F)cn3)CC2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C22H27F2N7O3/c1-14(31-17-12-26-27-22(33)20(17)15(2)28-31)13-34-10-5-19(32)30-8-6-29(7-9-30)18-4-3-16(11-25-18)21(23)24/h3-4,11-12,14,21H,5-10,13H2,1-2H3,(H,27,33)
• InChIKey: GMRPWUAIBOGWES-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	2.08
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-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354236) is 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1nn(C(C)COCCC(=O)N2CCN(c3ccc(C(F)F)cn3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is GMRPWUAIBOGWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O3/c1-14(31-17-12-26-27-22(33)20(17)15(2)28-31)13-34-10-5-19(32)30-8-6-29(7-9-30)18-4-3-16(11-25-18)21(23)24/h3-4,11-12,14,21H,5-10,13H2,1-2H3,(H,27,33).

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

1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 475.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).