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

C22H29N7O3 — CID 174354229

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

3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354229) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354229
• Molecular Formula: C22H29N7O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: Cc1ccc(N2CCN(C(=O)CCOCC(C)n3nc(C)c4c(=O)[nH]ncc43)CC2)nc1
• InChI: InChI=1S/C22H29N7O3/c1-15-4-5-19(23-12-15)27-7-9-28(10-8-27)20(30)6-11-32-14-16(2)29-18-13-24-25-22(31)21(18)17(3)26-29/h4-5,12-13,16H,6-11,14H2,1-3H3,(H,25,31)
• InChIKey: YQFQQHNTCKRUMI-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.45
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 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?

The IUPAC name of 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354229) is 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1ccc(N2CCN(C(=O)CCOCC(C)n3nc(C)c4c(=O)[nH]ncc43)CC2)nc1.

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

The InChIKey is YQFQQHNTCKRUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-15-4-5-19(23-12-15)27-7-9-28(10-8-27)20(30)6-11-32-14-16(2)29-18-13-24-25-22(31)21(18)17(3)26-29/h4-5,12-13,16H,6-11,14H2,1-3H3,(H,25,31).

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

3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 439.52 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).