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

C21H26F2N8O3 — CID 174354151

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

1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354151) has the molecular formula C21H26F2N8O3 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354151
• Molecular Formula: C21H26F2N8O3
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]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(c3ncc(C(F)F)cn3)CC2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C21H26F2N8O3/c1-13(31-16-11-26-27-20(33)18(16)14(2)28-31)12-34-8-3-17(32)29-4-6-30(7-5-29)21-24-9-15(10-25-21)19(22)23/h9-11,13,19H,3-8,12H2,1-2H3,(H,27,33)
• InChIKey: MXJPRWKTILBCHF-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	1.47
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-(difluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354151) is 1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]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(c3ncc(C(F)F)cn3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is MXJPRWKTILBCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O3/c1-13(31-16-11-26-27-20(33)18(16)14(2)28-31)12-34-8-3-17(32)29-4-6-30(7-5-29)21-24-9-15(10-25-21)19(22)23/h9-11,13,19H,3-8,12H2,1-2H3,(H,27,33).

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

1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 476.49 g/mol, XLogP of 1.47, 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-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).