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

C22H17F5N2O3 — CID 137174096

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

(4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 137174096) has the molecular formula C22H17F5N2O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 137174096
• Molecular Formula: C22H17F5N2O3
• Molecular Weight: 452.38 g/mol
• Exact Mass: 452.12
• IUPAC Name: (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OCC)c1O
• InChI: InChI=1S/C22H17F5N2O3/c1-4-6-12-7-11(9-14(21(12)30)32-5-2)8-13-10(3)28-29(22(13)31)20-18(26)16(24)15(23)17(25)19(20)27/h4,7-9,30H,1,5-6H2,2-3H3/b13-8+
• InChIKey: OXFQQCKPSVSAEX-MDWZMJQESA-N
• XLogP: 5.02
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 137174096) is (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OCC)c1O.

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

The InChIKey is OXFQQCKPSVSAEX-MDWZMJQESA-N. The full InChI is InChI=1S/C22H17F5N2O3/c1-4-6-12-7-11(9-14(21(12)30)32-5-2)8-13-10(3)28-29(22(13)31)20-18(26)16(24)15(23)17(25)19(20)27/h4,7-9,30H,1,5-6H2,2-3H3/b13-8+.

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

(4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 452.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 137174096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).