4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one

C30H24N4O2 — CID 74009411

About 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one

4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 74009411) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 74009411
• Molecular Formula: C30H24N4O2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.19
• IUPAC Name: 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
• InChI: InChI=1S/C30H24N4O2/c1-22-26(29(35)33(31-22)24-16-8-3-9-17-24)20-12-5-13-21-27-28(23-14-6-2-7-15-23)32-34(30(27)36)25-18-10-4-11-19-25/h2-21,31H,1H3
• InChIKey: AROGLIZBLPYOBH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 70.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one (CID 74009411) is 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1.

What is the InChIKey of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is AROGLIZBLPYOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-22-26(29(35)33(31-22)24-16-8-3-9-17-24)20-12-5-13-21-27-28(23-14-6-2-7-15-23)32-34(30(27)36)25-18-10-4-11-19-25/h2-21,31H,1H3.

What are the key properties of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?

4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 472.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 74009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).