About (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one
(4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one (PubChem CID 6282206) has the molecular formula C24H19ClN2O3
and a molecular weight of 418.88 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one.
Molecular Properties
| Compound Name | (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one |
|---|
| PubChem CID | 6282206 |
|---|
| Molecular Formula | C24H19ClN2O3 |
|---|
| Molecular Weight | 418.88 g/mol |
|---|
| Exact Mass | 418.11 |
|---|
| IUPAC Name | (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one |
|---|
| SMILES | CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Cl)c4C)N=C3C)o2)cc1 |
|---|
| InChI | InChI=1S/C24H19ClN2O3/c1-14-21(25)5-4-6-22(14)27-24(29)20(15(2)26-27)13-19-11-12-23(30-19)18-9-7-17(8-10-18)16(3)28/h4-13H,1-3H3/b20-13- |
|---|
| InChIKey | WEUNULAZXXSTDL-MOSHPQCFSA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 62.88 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 418.88 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one (CID 6282206) is (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one is CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Cl)c4C)N=C3C)o2)cc1.
What is the InChIKey of (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one?
The InChIKey is WEUNULAZXXSTDL-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-14-21(25)5-4-6-22(14)27-24(29)20(15(2)26-27)13-19-11-12-23(30-19)18-9-7-17(8-10-18)16(3)28/h4-13H,1-3H3/b20-13-.
What are the key properties of (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one?
(4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one has a molecular weight of 418.88 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 6282206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).