About 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate (PubChem CID 121249328) has the molecular formula C25H23Cl2N5O6
and a molecular weight of 560.39 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate.
Molecular Properties
| Compound Name | 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate |
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| PubChem CID | 121249328 |
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| Molecular Formula | C25H23Cl2N5O6 |
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| Molecular Weight | 560.39 g/mol |
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| Exact Mass | 559.10 |
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| IUPAC Name | 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate |
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| SMILES | COc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C25H23Cl2N5O6/c1-36-24-22(25(33)29-30-11-14-37-15-12-30)28-31(21-10-9-19(26)16-20(21)27)23(24)18-7-5-17(6-8-18)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33) |
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| InChIKey | DEBVYPQVLGODFE-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 120.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.39 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate (CID 121249328) is 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate is COc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
The InChIKey is DEBVYPQVLGODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O6/c1-36-24-22(25(33)29-30-11-14-37-15-12-30)28-31(21-10-9-19(26)16-20(21)27)23(24)18-7-5-17(6-8-18)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33).
What are the key properties of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?
4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate has a molecular weight of 560.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate is sourced from PubChem (CID 121249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).