1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C26H25N7O2 — CID 177025741

About 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 177025741) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 177025741
• Molecular Formula: C26H25N7O2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.21
• IUPAC Name: 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: [H]/N=C/n1nc(-n2nc(C)c3c2NC(=O)CC3c2cccc(OCc3cccc(C)c3)c2)cc/c1=N\[H]
• InChI: InChI=1S/C26H25N7O2/c1-16-5-3-6-18(11-16)14-35-20-8-4-7-19(12-20)21-13-24(34)29-26-25(21)17(2)30-33(26)23-10-9-22(28)32(15-27)31-23/h3-12,15,21,27-28H,13-14H2,1-2H3,(H,29,34)/b27-15+,28-22+
• InChIKey: UDCRXJDGDWJOLX-FBXQPAQYSA-N
• XLogP: 3.67
• TPSA: 121.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 177025741) is 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is [H]/N=C/n1nc(-n2nc(C)c3c2NC(=O)CC3c2cccc(OCc3cccc(C)c3)c2)cc/c1=N\[H].

What is the InChIKey of 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is UDCRXJDGDWJOLX-FBXQPAQYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-16-5-3-6-18(11-16)14-35-20-8-4-7-19(12-20)21-13-24(34)29-26-25(21)17(2)30-33(26)23-10-9-22(28)32(15-27)31-23/h3-12,15,21,27-28H,13-14H2,1-2H3,(H,29,34)/b27-15+,28-22+.

What are the key properties of 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 467.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-imino-1-methanimidoylpyridazin-3-yl)-3-methyl-4-[3-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 177025741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).