(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one

C22H16BrN3O4 — CID 145408591

About (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one

(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one (PubChem CID 145408591) has the molecular formula C22H16BrN3O4 and a molecular weight of 466.29 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
• PubChem CID: 145408591
• Molecular Formula: C22H16BrN3O4
• Molecular Weight: 466.29 g/mol
• Exact Mass: 465.03
• IUPAC Name: (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
• SMILES: CC1=NN(c2cccc(C)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
• InChI: InChI=1S/C22H16BrN3O4/c1-13-4-3-5-15(10-13)25-22(27)19(14(2)24-25)12-17-7-9-21(30-17)18-8-6-16(26(28)29)11-20(18)23/h3-12H,1-2H3/b19-12-
• InChIKey: SDYUGGPLBTYVRK-UNOMPAQXSA-N
• XLogP: 5.73
• TPSA: 88.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.29
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one (CID 145408591) is (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one is CC1=NN(c2cccc(C)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.

What is the InChIKey of (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?

The InChIKey is SDYUGGPLBTYVRK-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H16BrN3O4/c1-13-4-3-5-15(10-13)25-22(27)19(14(2)24-25)12-17-7-9-21(30-17)18-8-6-16(26(28)29)11-20(18)23/h3-12H,1-2H3/b19-12-.

What are the key properties of (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?

(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one has a molecular weight of 466.29 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 145408591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).