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

C20H14F5IN2O3 — CID 126050250

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

(4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126050250) has the molecular formula C20H14F5IN2O3 and a molecular weight of 552.24 g/mol. Its IUPAC name is (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126050250
• Molecular Formula: C20H14F5IN2O3
• Molecular Weight: 552.24 g/mol
• Exact Mass: 552.00
• IUPAC Name: (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)cc1OC
• InChI: InChI=1S/C20H14F5IN2O3/c1-4-31-19-9(5-10(26)7-12(19)30-3)6-11-8(2)27-28(20(11)29)18-16(24)14(22)13(21)15(23)17(18)25/h5-7H,4H2,1-3H3/b11-6-
• InChIKey: ZVILSEBSSQIWOS-WDZFZDKYSA-N
• XLogP: 5.20
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.24
LogP ≤ 5	5.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126050250) is (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)cc1OC.

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

The InChIKey is ZVILSEBSSQIWOS-WDZFZDKYSA-N. The full InChI is InChI=1S/C20H14F5IN2O3/c1-4-31-19-9(5-10(26)7-12(19)30-3)6-11-8(2)27-28(20(11)29)18-16(24)14(22)13(21)15(23)17(18)25/h5-7H,4H2,1-3H3/b11-6-.

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

(4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 552.24 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2-ethoxy-5-iodo-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126050250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).