(4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

C28H22F3N3O — CID 126045922

About (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one

(4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (PubChem CID 126045922) has the molecular formula C28H22F3N3O and a molecular weight of 473.50 g/mol. Its IUPAC name is (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
• PubChem CID: 126045922
• Molecular Formula: C28H22F3N3O
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.17
• IUPAC Name: (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2cc(F)c(F)cc2F)C(=O)/C1=C/c1c(C)n(Cc2ccccc2)c2ccc(C)cc12
• InChI: InChI=1S/C28H22F3N3O/c1-16-9-10-26-22(11-16)21(18(3)33(26)15-19-7-5-4-6-8-19)12-20-17(2)32-34(28(20)35)27-14-24(30)23(29)13-25(27)31/h4-14H,15H2,1-3H3/b20-12+
• InChIKey: REFHONXAAJHCGL-UDWIEESQSA-N
• XLogP: 6.53
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	6.53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one (CID 126045922) is (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is CC1=NN(c2cc(F)c(F)cc2F)C(=O)/C1=C/c1c(C)n(Cc2ccccc2)c2ccc(C)cc12.

What is the InChIKey of (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

The InChIKey is REFHONXAAJHCGL-UDWIEESQSA-N. The full InChI is InChI=1S/C28H22F3N3O/c1-16-9-10-26-22(11-16)21(18(3)33(26)15-19-7-5-4-6-8-19)12-20-17(2)32-34(28(20)35)27-14-24(30)23(29)13-25(27)31/h4-14H,15H2,1-3H3/b20-12+.

What are the key properties of (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one?

(4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one has a molecular weight of 473.50 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126045922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).