(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

C34H24N4O3 — CID 6221278

About (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 6221278) has the molecular formula C34H24N4O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 6221278
• Molecular Formula: C34H24N4O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.18
• IUPAC Name: (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)oc12
• InChI: InChI=1S/C34H24N4O3/c1-40-29-19-11-14-24-21-30(41-33(24)29)32-25(22-37(35-32)26-15-7-3-8-16-26)20-28-31(23-12-5-2-6-13-23)36-38(34(28)39)27-17-9-4-10-18-27/h2-22H,1H3/b28-20-
• InChIKey: MUFOIPOBBSKSCS-RRAHZORUSA-N
• XLogP: 7.13
• TPSA: 72.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one (CID 6221278) is (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)oc12.

What is the InChIKey of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is MUFOIPOBBSKSCS-RRAHZORUSA-N. The full InChI is InChI=1S/C34H24N4O3/c1-40-29-19-11-14-24-21-30(41-33(24)29)32-25(22-37(35-32)26-15-7-3-8-16-26)20-28-31(23-12-5-2-6-13-23)36-38(34(28)39)27-17-9-4-10-18-27/h2-22H,1H3/b28-20-.

What are the key properties of (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one?

(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 536.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 6221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).