4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione

C26H19F3N6O4 — CID 66854177

About 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione

4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 66854177) has the molecular formula C26H19F3N6O4 and a molecular weight of 536.47 g/mol. Its IUPAC name is 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 66854177
• Molecular Formula: C26H19F3N6O4
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.14
• IUPAC Name: 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(Cn3cncn3)cc2)nn1
• InChI: InChI=1S/C26H19F3N6O4/c1-15-2-11-20(33-32-15)35-22(17-5-3-16(4-6-17)12-34-14-30-13-31-34)21(24(37)25(35)38)23(36)18-7-9-19(10-8-18)39-26(27,28)29/h2-11,13-14,22,36H,12H2,1H3
• InChIKey: AHJUDAWECHTIEV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione (CID 66854177) is 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(Cn3cncn3)cc2)nn1.

What is the InChIKey of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is AHJUDAWECHTIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O4/c1-15-2-11-20(33-32-15)35-22(17-5-3-16(4-6-17)12-34-14-30-13-31-34)21(24(37)25(35)38)23(36)18-7-9-19(10-8-18)39-26(27,28)29/h2-11,13-14,22,36H,12H2,1H3.

What are the key properties of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione?

4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 536.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 66854177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).