4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

C36H28N4O3S — CID 4864397

About 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 4864397) has the molecular formula C36H28N4O3S and a molecular weight of 596.71 g/mol. Its IUPAC name is 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 4864397
• Molecular Formula: C36H28N4O3S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.19
• IUPAC Name: 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: COc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C3C(=O)N(c4ccccc4)N=C3CSc3ccc(C)cc3)oc12
• InChI: InChI=1S/C36H28N4O3S/c1-24-16-18-29(19-17-24)44-23-31-30(36(41)40(37-31)28-13-7-4-8-14-28)20-26-22-39(27-11-5-3-6-12-27)38-34(26)33-21-25-10-9-15-32(42-2)35(25)43-33/h3-22H,23H2,1-2H3
• InChIKey: SKSLHUGRXZPGHY-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 72.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 4864397) is 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is COc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C3C(=O)N(c4ccccc4)N=C3CSc3ccc(C)cc3)oc12.

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

The InChIKey is SKSLHUGRXZPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O3S/c1-24-16-18-29(19-17-24)44-23-31-30(36(41)40(37-31)28-13-7-4-8-14-28)20-26-22-39(27-11-5-3-6-12-27)38-34(26)33-21-25-10-9-15-32(42-2)35(25)43-33/h3-22H,23H2,1-2H3.

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

4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 596.71 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4864397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).