(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C26H19F5N2O3 — CID 126056306

About (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126056306) has the molecular formula C26H19F5N2O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126056306
• Molecular Formula: C26H19F5N2O3
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.13
• IUPAC Name: (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H19F5N2O3/c1-3-35-19-12-16(9-10-18(19)36-13-15-7-5-4-6-8-15)11-17-14(2)32-33(26(17)34)25-23(30)21(28)20(27)22(29)24(25)31/h4-12H,3,13H2,1-2H3/b17-11+
• InChIKey: RFNSNGLAUXCZQB-GZTJUZNOSA-N
• XLogP: 6.17
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126056306) is (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccccc1.

What is the InChIKey of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is RFNSNGLAUXCZQB-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H19F5N2O3/c1-3-35-19-12-16(9-10-18(19)36-13-15-7-5-4-6-8-15)11-17-14(2)32-33(26(17)34)25-23(30)21(28)20(27)22(29)24(25)31/h4-12H,3,13H2,1-2H3/b17-11+.

What are the key properties of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 502.44 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126056306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).