3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one

C56H60FN13O4 — CID 161361694

About 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one

3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one (PubChem CID 161361694) has the molecular formula C56H60FN13O4 and a molecular weight of 998.18 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one
• PubChem CID: 161361694
• Molecular Formula: C56H60FN13O4
• Molecular Weight: 998.18 g/mol
• Exact Mass: 997.49
• IUPAC Name: 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one
• SMILES: C.C.C.Cc1ccc(CCC(=O)c2nn(C)c3cccnc3c2=O)cc1.[H]/N=c1/c(-c2nnc(Cc3ccc(F)cc3)o2)nn(C)c2cccnc12.[H]/N=c1/c(C(=O)CCc2ccc(C)cc2)nn(C)c2cccnc12
• InChI: InChI=1S/C18H18N4O.C18H17N3O2.C17H13FN6O.3CH4/c1-12-5-7-13(8-6-12)9-10-15(23)18-16(19)17-14(22(2)21-18)4-3-11-20-17;1-12-5-7-13(8-6-12)9-10-15(22)17-18(23)16-14(21(2)20-17)4-3-11-19-16;1-24-12-3-2-8-20-15(12)14(19)16(23-24)17-22-21-13(25-17)9-10-4-6-11(18)7-5-10;;;/h3-8,11,19H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-8,19H,9H2,1H3;3*1H4/b19-16+;;19-14+
• InChIKey: VPGNREZLPBITSF-HGNJUVQBSA-N
• XLogP: 9.16
• TPSA: 229.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.18
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one?

The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one (CID 161361694) is 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one.

What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one?

The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one is C.C.C.Cc1ccc(CCC(=O)c2nn(C)c3cccnc3c2=O)cc1.[H]/N=c1/c(-c2nnc(Cc3ccc(F)cc3)o2)nn(C)c2cccnc12.[H]/N=c1/c(C(=O)CCc2ccc(C)cc2)nn(C)c2cccnc12.

What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one?

The InChIKey is VPGNREZLPBITSF-HGNJUVQBSA-N. The full InChI is InChI=1S/C18H18N4O.C18H17N3O2.C17H13FN6O.3CH4/c1-12-5-7-13(8-6-12)9-10-15(23)18-16(19)17-14(22(2)21-18)4-3-11-20-17;1-12-5-7-13(8-6-12)9-10-15(22)17-18(23)16-14(21(2)20-17)4-3-11-19-16;1-24-12-3-2-8-20-15(12)14(19)16(23-24)17-22-21-13(25-17)9-10-4-6-11(18)7-5-10;;;/h3-8,11,19H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-8,19H,9H2,1H3;3*1H4/b19-16+;;19-14+;;;.

What are the key properties of 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one?

3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one has a molecular weight of 998.18 g/mol, XLogP of 9.16, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-imine;1-(4-imino-1-methylpyrido[3,2-c]pyridazin-3-yl)-3-(4-methylphenyl)propan-1-one;methane;1-methyl-3-[3-(4-methylphenyl)propanoyl]pyrido[3,2-c]pyridazin-4-one is sourced from PubChem (CID 161361694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).