(4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C24H12F6I2N2O2 — CID 126055745

About (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126055745) has the molecular formula C24H12F6I2N2O2 and a molecular weight of 728.17 g/mol. Its IUPAC name is (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126055745
• Molecular Formula: C24H12F6I2N2O2
• Molecular Weight: 728.17 g/mol
• Exact Mass: 727.89
• IUPAC Name: (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(I)c(OCc2ccc(F)cc2)c(I)c1
• InChI: InChI=1S/C24H12F6I2N2O2/c1-10-14(24(35)34(33-10)22-20(29)18(27)17(26)19(28)21(22)30)6-12-7-15(31)23(16(32)8-12)36-9-11-2-4-13(25)5-3-11/h2-8H,9H2,1H3/b14-6+
• InChIKey: QJGSSTOPJAZMST-MKMNVTDBSA-N
• XLogP: 7.12
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.17
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126055745) is (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(I)c(OCc2ccc(F)cc2)c(I)c1.

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

The InChIKey is QJGSSTOPJAZMST-MKMNVTDBSA-N. The full InChI is InChI=1S/C24H12F6I2N2O2/c1-10-14(24(35)34(33-10)22-20(29)18(27)17(26)19(28)21(22)30)6-12-7-15(31)23(16(32)8-12)36-9-11-2-4-13(25)5-3-11/h2-8H,9H2,1H3/b14-6+.

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

(4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 728.17 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126055745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).