About 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 5014470) has the molecular formula C25H18N6O4S
and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one |
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| PubChem CID | 5014470 |
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| Molecular Formula | C25H18N6O4S |
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| Molecular Weight | 498.52 g/mol |
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| Exact Mass | 498.11 |
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| IUPAC Name | 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one |
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| SMILES | COc1cc([N+](=O)[O-])ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O |
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| InChI | InChI=1S/C25H18N6O4S/c1-35-21-14-18(31(33)34)12-13-19(21)27-28-23-22(17-10-6-3-7-11-17)29-30(24(23)32)25-26-20(15-36-25)16-8-4-2-5-9-16/h2-15,29H,1H3/b28-27+ |
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| InChIKey | LFFBOAWWAAEKPI-BYYHNAKLSA-N |
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| XLogP | 6.29 |
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| TPSA | 127.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.52 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 1 |
| 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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 5014470) is 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is COc1cc([N+](=O)[O-])ccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.
What is the InChIKey of 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is LFFBOAWWAAEKPI-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H18N6O4S/c1-35-21-14-18(31(33)34)12-13-19(21)27-28-23-22(17-10-6-3-7-11-17)29-30(24(23)32)25-26-20(15-36-25)16-8-4-2-5-9-16/h2-15,29H,1H3/b28-27+.
What are the key properties of 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 498.52 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 5014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).