(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H16Br2N2O2 — CID 126048325

About (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 126048325) has the molecular formula C20H16Br2N2O2 and a molecular weight of 476.17 g/mol. Its IUPAC name is (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 126048325
• Molecular Formula: C20H16Br2N2O2
• Molecular Weight: 476.17 g/mol
• Exact Mass: 473.96
• IUPAC Name: (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: C=CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)N(c2ccccc2)N=C1C
• InChI: InChI=1S/C20H16Br2N2O2/c1-3-9-26-19-14(10-15(21)12-18(19)22)11-17-13(2)23-24(20(17)25)16-7-5-4-6-8-16/h3-8,10-12H,1,9H2,2H3/b17-11+
• InChIKey: KQDMLTXLMQZPQF-GZTJUZNOSA-N
• XLogP: 5.58
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.17
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 126048325) is (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is C=CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)N(c2ccccc2)N=C1C.

What is the InChIKey of (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is KQDMLTXLMQZPQF-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16Br2N2O2/c1-3-9-26-19-14(10-15(21)12-18(19)22)11-17-13(2)23-24(20(17)25)16-7-5-4-6-8-16/h3-8,10-12H,1,9H2,2H3/b17-11+.

What are the key properties of (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?

(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 476.17 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 126048325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).