About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19409704) has the molecular formula C27H31FN6O3
and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
Molecular Properties
| Compound Name | N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide |
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| PubChem CID | 19409704 |
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| Molecular Formula | C27H31FN6O3 |
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| Molecular Weight | 506.58 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide |
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| SMILES | Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2 |
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| InChI | InChI=1S/C27H31FN6O3/c1-17-25(18(2)32(31-17)14-19-3-5-22(28)6-4-19)30-24(35)12-26-8-20-7-21(9-26)11-27(10-20,16-26)33-15-23(13-29-33)34(36)37/h3-6,13,15,20-21H,7-12,14,16H2,1-2H3,(H,30,35) |
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| InChIKey | YIKZIPVUPJUGSD-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 107.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.58 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19409704) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is YIKZIPVUPJUGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-17-25(18(2)32(31-17)14-19-3-5-22(28)6-4-19)30-24(35)12-26-8-20-7-21(9-26)11-27(10-20,16-26)33-15-23(13-29-33)34(36)37/h3-6,13,15,20-21H,7-12,14,16H2,1-2H3,(H,30,35).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 506.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19409704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).