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

C28H37F6N5O2 — CID 171492874

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

3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171492874) has the molecular formula C28H37F6N5O2 and a molecular weight of 589.63 g/mol. Its IUPAC name is 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171492874
• Molecular Formula: C28H37F6N5O2
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.29
• IUPAC Name: 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C(C)CC)N1CCN(C(CCOC(C)c2n[nH]c(=O)c(C(F)(F)F)c2C)=C2CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C28H37F6N5O2/c1-6-17(3)25(35-16-21(7-2)27(29,30)31)39-13-11-38(12-14-39)22(20-8-9-20)10-15-41-19(5)24-18(4)23(28(32,33)34)26(40)37-36-24/h7,16,19H,6,8-15H2,1-5H3,(H,37,40)/b21-7+,25-17?,35-16-
• InChIKey: PCVVOQXQOXYBFG-OUYCZCFNSA-N
• XLogP: 6.45
• TPSA: 73.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171492874) is 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C(C)CC)N1CCN(C(CCOC(C)c2n[nH]c(=O)c(C(F)(F)F)c2C)=C2CC2)CC1)C(F)(F)F.

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

The InChIKey is PCVVOQXQOXYBFG-OUYCZCFNSA-N. The full InChI is InChI=1S/C28H37F6N5O2/c1-6-17(3)25(35-16-21(7-2)27(29,30)31)39-13-11-38(12-14-39)22(20-8-9-20)10-15-41-19(5)24-18(4)23(28(32,33)34)26(40)37-36-24/h7,16,19H,6,8-15H2,1-5H3,(H,37,40)/b21-7+,25-17?,35-16-.

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

3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 589.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171492874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).