About [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate
[(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate (PubChem CID 58130891) has the molecular formula C23H23N5O3
and a molecular weight of 417.47 g/mol. Its IUPAC name is [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate.
Molecular Properties
| Compound Name | [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate |
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| PubChem CID | 58130891 |
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| Molecular Formula | C23H23N5O3 |
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| Molecular Weight | 417.47 g/mol |
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| Exact Mass | 417.18 |
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| IUPAC Name | [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate |
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| SMILES | CN1N=C(OC=O)/C(=C/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C1=O |
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| InChI | InChI=1S/C23H23N5O3/c1-27-23(30)21(22(26-27)31-16-29)15-17-5-7-18(8-6-17)24-25-19-9-11-20(12-10-19)28-13-3-2-4-14-28/h5-12,15-16H,2-4,13-14H2,1H3/b21-15-,25-24+ |
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| InChIKey | RAFHHOCZJSZSFL-AULJNTNUSA-N |
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| XLogP | 4.43 |
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| TPSA | 86.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 417.47 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate?
The IUPAC name of [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate (CID 58130891) is [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate.
What is the SMILES notation for [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate?
The canonical SMILES for [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate is CN1N=C(OC=O)/C(=C/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C1=O.
What is the InChIKey of [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate?
The InChIKey is RAFHHOCZJSZSFL-AULJNTNUSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-27-23(30)21(22(26-27)31-16-29)15-17-5-7-18(8-6-17)24-25-19-9-11-20(12-10-19)28-13-3-2-4-14-28/h5-12,15-16H,2-4,13-14H2,1H3/b21-15-,25-24+.
What are the key properties of [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate?
[(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate has a molecular weight of 417.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate is sourced from PubChem (CID 58130891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).