About (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 40547423) has the molecular formula C22H23N5O4
and a molecular weight of 421.46 g/mol. Its IUPAC name is (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.
Molecular Properties
| Compound Name | (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione |
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| PubChem CID | 40547423 |
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| Molecular Formula | C22H23N5O4 |
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| Molecular Weight | 421.46 g/mol |
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| Exact Mass | 421.18 |
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| IUPAC Name | (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione |
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| SMILES | Cc1ccc(N2NC(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 |
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| InChI | InChI=1S/C22H23N5O4/c1-15-3-6-17(7-4-15)26-22(29)18(21(28)23-26)13-16-5-8-19(20(14-16)27(30)31)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/b18-13- |
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| InChIKey | INIPTURXUWUYPJ-AQTBWJFISA-N |
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| XLogP | 2.12 |
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| TPSA | 99.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 421.46 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (CID 40547423) is (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is INIPTURXUWUYPJ-AQTBWJFISA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-3-6-17(7-4-15)26-22(29)18(21(28)23-26)13-16-5-8-19(20(14-16)27(30)31)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/b18-13-.
What are the key properties of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 421.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 40547423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).