(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

C25H16ClN3O5 — CID 18823625

About (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823625) has the molecular formula C25H16ClN3O5 and a molecular weight of 473.87 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 18823625
• Molecular Formula: C25H16ClN3O5
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.08
• IUPAC Name: (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16ClN3O5/c1-33-22-9-7-15(11-20(22)29(31)32)24-16(14-28(27-24)18-5-3-2-4-6-18)12-23-25(30)19-13-17(26)8-10-21(19)34-23/h2-14H,1H3/b23-12-
• InChIKey: LGMIMGQFZLJUNU-FMCGGJTJSA-N
• XLogP: 5.73
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823625) is (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.

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

The canonical SMILES for (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is LGMIMGQFZLJUNU-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H16ClN3O5/c1-33-22-9-7-15(11-20(22)29(31)32)24-16(14-28(27-24)18-5-3-2-4-6-18)12-23-25(30)19-13-17(26)8-10-21(19)34-23/h2-14H,1H3/b23-12-.

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

(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 473.87 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).