About N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide
N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide (PubChem CID 21249356) has the molecular formula C26H16Cl2N4O3
and a molecular weight of 503.35 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide.
Molecular Properties
| Compound Name | N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide |
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| PubChem CID | 21249356 |
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| Molecular Formula | C26H16Cl2N4O3 |
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| Molecular Weight | 503.35 g/mol |
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| Exact Mass | 502.06 |
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| IUPAC Name | N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide |
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| SMILES | N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1nn(-c2ccccc2)c2c1COc1ccc(Cl)cc1-2 |
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| InChI | InChI=1S/C26H16Cl2N4O3/c27-15-5-4-6-17(11-15)30-26(34)20(13-29)25(33)23-21-14-35-22-10-9-16(28)12-19(22)24(21)32(31-23)18-7-2-1-3-8-18/h1-12,20H,14H2,(H,30,34) |
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| InChIKey | OILWYHBIGKKTGS-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 97.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.35 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide (CID 21249356) is N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide is N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1nn(-c2ccccc2)c2c1COc1ccc(Cl)cc1-2.
What is the InChIKey of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?
The InChIKey is OILWYHBIGKKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N4O3/c27-15-5-4-6-17(11-15)30-26(34)20(13-29)25(33)23-21-14-35-22-10-9-16(28)12-19(22)24(21)32(31-23)18-7-2-1-3-8-18/h1-12,20H,14H2,(H,30,34).
What are the key properties of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?
N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide has a molecular weight of 503.35 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide is sourced from PubChem (CID 21249356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).