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

C25H17F5N2O3 — CID 126045807

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

(4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126045807) has the molecular formula C25H17F5N2O3 and a molecular weight of 488.41 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126045807
• Molecular Formula: C25H17F5N2O3
• Molecular Weight: 488.41 g/mol
• Exact Mass: 488.12
• IUPAC Name: (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: COc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccccc1
• InChI: InChI=1S/C25H17F5N2O3/c1-13-16(25(33)32(31-13)23-21(29)19(27)18(26)20(28)22(23)30)11-15-9-6-10-17(34-2)24(15)35-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3/b16-11-
• InChIKey: GMOLFYNMDNDCFX-WJDWOHSUSA-N
• XLogP: 5.78
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	5.78
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 (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126045807) is (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is COc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccccc1.

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

The InChIKey is GMOLFYNMDNDCFX-WJDWOHSUSA-N. The full InChI is InChI=1S/C25H17F5N2O3/c1-13-16(25(33)32(31-13)23-21(29)19(27)18(26)20(28)22(23)30)11-15-9-6-10-17(34-2)24(15)35-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3/b16-11-.

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

(4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 488.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126045807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).