About N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide
N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide (PubChem CID 136626015) has the molecular formula C37H36N8O2
and a molecular weight of 624.75 g/mol. Its IUPAC name is N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide.
Molecular Properties
| Compound Name | N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide |
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| PubChem CID | 136626015 |
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| Molecular Formula | C37H36N8O2 |
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| Molecular Weight | 624.75 g/mol |
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| Exact Mass | 624.30 |
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| IUPAC Name | N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide |
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| SMILES | CCCCc1ccc(-n2nc(C(C)(C)C)c(/N=N/c3ccc(/N=N/c4ccc(C#N)cc4)c(NC(=O)c4ccccc4)c3)c2O)cc1 |
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| InChI | InChI=1S/C37H36N8O2/c1-5-6-10-25-15-20-30(21-16-25)45-36(47)33(34(44-45)37(2,3)4)43-41-29-19-22-31(42-40-28-17-13-26(24-38)14-18-28)32(23-29)39-35(46)27-11-8-7-9-12-27/h7-9,11-23,47H,5-6,10H2,1-4H3,(H,39,46)/b42-40+,43-41+ |
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| InChIKey | OQHZFICNEJAKSN-IZRQRQPJSA-N |
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| XLogP | 10.17 |
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| TPSA | 140.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.75 |
| LogP ≤ 5 | 10.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide?
The IUPAC name of N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide (CID 136626015) is N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide.
What is the SMILES notation for N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide?
The canonical SMILES for N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide is CCCCc1ccc(-n2nc(C(C)(C)C)c(/N=N/c3ccc(/N=N/c4ccc(C#N)cc4)c(NC(=O)c4ccccc4)c3)c2O)cc1.
What is the InChIKey of N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide?
The InChIKey is OQHZFICNEJAKSN-IZRQRQPJSA-N. The full InChI is InChI=1S/C37H36N8O2/c1-5-6-10-25-15-20-30(21-16-25)45-36(47)33(34(44-45)37(2,3)4)43-41-29-19-22-31(42-40-28-17-13-26(24-38)14-18-28)32(23-29)39-35(46)27-11-8-7-9-12-27/h7-9,11-23,47H,5-6,10H2,1-4H3,(H,39,46)/b42-40+,43-41+.
What are the key properties of N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide?
N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide has a molecular weight of 624.75 g/mol, XLogP of 10.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide is sourced from PubChem (CID 136626015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).