(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C22H16F5IN2O3 — CID 126041306

About (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126041306) has the molecular formula C22H16F5IN2O3 and a molecular weight of 578.28 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126041306
• Molecular Formula: C22H16F5IN2O3
• Molecular Weight: 578.28 g/mol
• Exact Mass: 578.01
• IUPAC Name: (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: C=CCOc1c(I)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC
• InChI: InChI=1S/C22H16F5IN2O3/c1-4-6-33-21-13(28)8-11(9-14(21)32-5-2)7-12-10(3)29-30(22(12)31)20-18(26)16(24)15(23)17(25)19(20)27/h4,7-9H,1,5-6H2,2-3H3/b12-7-
• InChIKey: IKYBRWVFPJRTMJ-GHXNOFRVSA-N
• XLogP: 5.76
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.28
LogP ≤ 5	5.76
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126041306) is (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is C=CCOc1c(I)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC.

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

The InChIKey is IKYBRWVFPJRTMJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C22H16F5IN2O3/c1-4-6-33-21-13(28)8-11(9-14(21)32-5-2)7-12-10(3)29-30(22(12)31)20-18(26)16(24)15(23)17(25)19(20)27/h4,7-9H,1,5-6H2,2-3H3/b12-7-.

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

(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 578.28 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126041306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).