About N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide
N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide (PubChem CID 53362596) has the molecular formula C26H29N11O4
and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide.
Molecular Properties
| Compound Name | N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide |
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| PubChem CID | 53362596 |
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| Molecular Formula | C26H29N11O4 |
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| Molecular Weight | 559.59 g/mol |
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| Exact Mass | 559.24 |
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| IUPAC Name | N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide |
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| SMILES | [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(Cn3cc(NC(=O)CCCCCCC(=O)NO)cn3)cc2)c1 |
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| InChI | InChI=1S/C26H29N11O4/c27-35-29-14-19-11-20(13-22(12-19)33-36-28)26(40)32-21-9-7-18(8-10-21)16-37-17-23(15-30-37)31-24(38)5-3-1-2-4-6-25(39)34-41/h7-13,15,17,41H,1-6,14,16H2,(H,31,38)(H,32,40)(H,34,39) |
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| InChIKey | PNUBCQKQJHDDEQ-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 222.87 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.59 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide (CID 53362596) is N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide is [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(Cn3cc(NC(=O)CCCCCCC(=O)NO)cn3)cc2)c1.
What is the InChIKey of N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide?
The InChIKey is PNUBCQKQJHDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N11O4/c27-35-29-14-19-11-20(13-22(12-19)33-36-28)26(40)32-21-9-7-18(8-10-21)16-37-17-23(15-30-37)31-24(38)5-3-1-2-4-6-25(39)34-41/h7-13,15,17,41H,1-6,14,16H2,(H,31,38)(H,32,40)(H,34,39).
What are the key properties of N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide?
N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide has a molecular weight of 559.59 g/mol, XLogP of 5.72, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[3-azido-5-(azidomethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 53362596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).