About 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3677056) has the molecular formula C25H17N7O6S
and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one |
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| PubChem CID | 3677056 |
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| Molecular Formula | C25H17N7O6S |
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| Molecular Weight | 543.52 g/mol |
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| Exact Mass | 543.10 |
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| IUPAC Name | 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one |
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| SMILES | COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 |
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| InChI | InChI=1S/C25H17N7O6S/c1-38-20-11-7-15(8-12-20)21-14-39-25(26-21)30-24(33)23(28-27-17-3-2-4-19(13-17)32(36)37)22(29-30)16-5-9-18(10-6-16)31(34)35/h2-14,29H,1H3/b28-27+ |
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| InChIKey | IFVHNFDMDRXPDP-BYYHNAKLSA-N |
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| XLogP | 6.20 |
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| TPSA | 170.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 543.52 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one (CID 3677056) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4cccc([N+](=O)[O-])c4)c3=O)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is IFVHNFDMDRXPDP-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H17N7O6S/c1-38-20-11-7-15(8-12-20)21-14-39-25(26-21)30-24(33)23(28-27-17-3-2-4-19(13-17)32(36)37)22(29-30)16-5-9-18(10-6-16)31(34)35/h2-14,29H,1H3/b28-27+.
What are the key properties of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 543.52 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3677056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).