(4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C23H20FN3O — CID 6068954

About (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6068954) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 6068954
• Molecular Formula: C23H20FN3O
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.16
• IUPAC Name: (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(-c2cccc(F)c2)c1C
• InChI: InChI=1S/C23H20FN3O/c1-15-12-18(17(3)26(15)21-11-7-8-19(24)14-21)13-22-16(2)25-27(23(22)28)20-9-5-4-6-10-20/h4-14H,1-3H3/b22-13+
• InChIKey: SNXJBWMUCQTBOT-LPYMAVHISA-N
• XLogP: 5.04
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	5.04
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6068954) is (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(-c2cccc(F)c2)c1C.

What is the InChIKey of (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is SNXJBWMUCQTBOT-LPYMAVHISA-N. The full InChI is InChI=1S/C23H20FN3O/c1-15-12-18(17(3)26(15)21-11-7-8-19(24)14-21)13-22-16(2)25-27(23(22)28)20-9-5-4-6-10-20/h4-14H,1-3H3/b22-13+.

What are the key properties of (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 373.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6068954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).