4-ethyl-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

C24H31F6N5O3 — CID 171492990

About 4-ethyl-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-ethyl-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 171492990) has the molecular formula C24H31F6N5O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 4-ethyl-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-ethyl-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: 171492990
• Molecular Formula: C24H31F6N5O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-ethyl-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)c2CC)CC1)C(F)(F)F
• InChI: InChI=1S/C24H31F6N5O3/c1-4-7-19(31-14-16(5-2)23(25,26)27)34-9-11-35(12-10-34)20(36)8-13-38-15-18-17(6-3)21(24(28,29)30)22(37)33-32-18/h5,7,14H,4,6,8-13,15H2,1-3H3,(H,33,37)/b16-5+,19-7-,31-14-
• InChIKey: SZHWLJDIJBWYAZ-NMAWWWBOSA-N
• XLogP: 4.23
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.23
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-ethyl-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-ethyl-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 171492990) is 4-ethyl-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-ethyl-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-ethyl-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)c2CC)CC1)C(F)(F)F.

What is the InChIKey of 4-ethyl-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 SZHWLJDIJBWYAZ-NMAWWWBOSA-N. The full InChI is InChI=1S/C24H31F6N5O3/c1-4-7-19(31-14-16(5-2)23(25,26)27)34-9-11-35(12-10-34)20(36)8-13-38-15-18-17(6-3)21(24(28,29)30)22(37)33-32-18/h5,7,14H,4,6,8-13,15H2,1-3H3,(H,33,37)/b16-5+,19-7-,31-14-.

What are the key properties of 4-ethyl-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-ethyl-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 551.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-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 171492990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).