4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H29F6N5O3 — CID 171493166

About 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493166) has the molecular formula C23H29F6N5O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171493166
• Molecular Formula: C23H29F6N5O3
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOCc2n[nH]c(=O)c(C(F)(F)F)c2C)CC1)C(F)(F)F
• InChI: InChI=1S/C23H29F6N5O3/c1-4-6-18(30-13-16(5-2)22(24,25)26)33-8-10-34(11-9-33)19(35)7-12-37-14-17-15(3)20(23(27,28)29)21(36)32-31-17/h5-6,13H,4,7-12,14H2,1-3H3,(H,32,36)/b16-5+,18-6-,30-13-
• InChIKey: BZKHCOTYYWABLM-PDBROGEBSA-N
• XLogP: 3.98
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493166) is 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOCc2n[nH]c(=O)c(C(F)(F)F)c2C)CC1)C(F)(F)F.

What is the InChIKey of 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is BZKHCOTYYWABLM-PDBROGEBSA-N. The full InChI is InChI=1S/C23H29F6N5O3/c1-4-6-18(30-13-16(5-2)22(24,25)26)33-8-10-34(11-9-33)19(35)7-12-37-14-17-15(3)20(23(27,28)29)21(36)32-31-17/h5-6,13H,4,7-12,14H2,1-3H3,(H,32,36)/b16-5+,18-6-,30-13-.

What are the key properties of 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 537.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).