About 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid
4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid (PubChem CID 158037954) has the molecular formula C24H22N4O6
and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid.
Molecular Properties
| Compound Name | 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid |
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| PubChem CID | 158037954 |
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| Molecular Formula | C24H22N4O6 |
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| Molecular Weight | 462.46 g/mol |
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| Exact Mass | 462.15 |
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| IUPAC Name | 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid |
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| SMILES | C/C(=N\CC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O |
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| InChI | InChI=1S/C24H22N4O6/c1-13(25-12-20(29)16-8-9-18(24(31)32)19(11-16)28(33)34)21-23(30)22(27(2)26-21)17-7-6-14-4-3-5-15(14)10-17/h6-11,30H,3-5,12H2,1-2H3,(H,31,32)/b25-13+ |
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| InChIKey | OXSVZTLXPFRFGC-DHRITJCHSA-N |
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| XLogP | 3.58 |
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| TPSA | 147.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.46 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid (CID 158037954) is 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid is C/C(=N\CC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.
What is the InChIKey of 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid?
The InChIKey is OXSVZTLXPFRFGC-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-13(25-12-20(29)16-8-9-18(24(31)32)19(11-16)28(33)34)21-23(30)22(27(2)26-21)17-7-6-14-4-3-5-15(14)10-17/h6-11,30H,3-5,12H2,1-2H3,(H,31,32)/b25-13+.
What are the key properties of 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid?
4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid has a molecular weight of 462.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid is sourced from PubChem (CID 158037954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).