About methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 171735802) has the molecular formula C24H28BrN5O4
and a molecular weight of 530.42 g/mol. Its IUPAC name is methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate |
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| PubChem CID | 171735802 |
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| Molecular Formula | C24H28BrN5O4 |
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| Molecular Weight | 530.42 g/mol |
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| Exact Mass | 529.13 |
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| IUPAC Name | methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate |
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| SMILES | COC(=O)c1cc(C)nc(-c2cnn(C)c2CCC[C@@H](C)CNc2cc(Br)ccc2[N+](=O)[O-])c1 |
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| InChI | InChI=1S/C24H28BrN5O4/c1-15(13-26-21-12-18(25)8-9-23(21)30(32)33)6-5-7-22-19(14-27-29(22)3)20-11-17(24(31)34-4)10-16(2)28-20/h8-12,14-15,26H,5-7,13H2,1-4H3/t15-/m1/s1 |
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| InChIKey | OMVJFSDFDNTBIT-OAHLLOKOSA-N |
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| XLogP | 5.32 |
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| TPSA | 112.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.42 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 171735802) is methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2CCC[C@@H](C)CNc2cc(Br)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is OMVJFSDFDNTBIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28BrN5O4/c1-15(13-26-21-12-18(25)8-9-23(21)30(32)33)6-5-7-22-19(14-27-29(22)3)20-11-17(24(31)34-4)10-16(2)28-20/h8-12,14-15,26H,5-7,13H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 530.42 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 171735802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).