About 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate
5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate (PubChem CID 158336365) has the molecular formula C22H19BBr2N6O10
and a molecular weight of 698.05 g/mol. Its IUPAC name is 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate.
Molecular Properties
| Compound Name | 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate |
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| PubChem CID | 158336365 |
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| Molecular Formula | C22H19BBr2N6O10 |
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| Molecular Weight | 698.05 g/mol |
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| Exact Mass | 695.96 |
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| IUPAC Name | 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate |
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| SMILES | COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(Br)n2)cc1.COC(=O)c1ccc(B(O)O)cc1.O=[N+]([O-])c1cn[nH]c1Br |
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| InChI | InChI=1S/C11H8BrN3O4.C8H9BO4.C3H2BrN3O2/c1-19-11(16)7-2-4-8(5-3-7)14-6-9(15(17)18)10(12)13-14;1-13-8(10)6-2-4-7(5-3-6)9(11)12;4-3-2(7(8)9)1-5-6-3/h2-6H,1H3;2-5,11-12H,1H3;1H,(H,5,6) |
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| InChIKey | GQPZSUMPCBYWBU-UHFFFAOYSA-N |
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| XLogP | 2.56 |
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| TPSA | 225.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 6 |
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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 | 698.05 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', '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 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate?
The IUPAC name of 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate (CID 158336365) is 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate.
What is the SMILES notation for 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate?
The canonical SMILES for 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate is COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(Br)n2)cc1.COC(=O)c1ccc(B(O)O)cc1.O=[N+]([O-])c1cn[nH]c1Br.
What is the InChIKey of 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate?
The InChIKey is GQPZSUMPCBYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4.C8H9BO4.C3H2BrN3O2/c1-19-11(16)7-2-4-8(5-3-7)14-6-9(15(17)18)10(12)13-14;1-13-8(10)6-2-4-7(5-3-6)9(11)12;4-3-2(7(8)9)1-5-6-3/h2-6H,1H3;2-5,11-12H,1H3;1H,(H,5,6).
What are the key properties of 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate?
5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate has a molecular weight of 698.05 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate is sourced from PubChem (CID 158336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).