About 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine
1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine (PubChem CID 155573416) has the molecular formula C22H34FN5O3Si
and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine.
Molecular Properties
| Compound Name | 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine |
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| PubChem CID | 155573416 |
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| Molecular Formula | C22H34FN5O3Si |
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| Molecular Weight | 463.63 g/mol |
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| Exact Mass | 463.24 |
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| IUPAC Name | 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine |
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| SMILES | Cc1cccc(F)c1N1CCC(NCc2cn(COCC[Si](C)(C)C)nc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C22H34FN5O3Si/c1-17-6-5-7-20(23)21(17)26-10-8-19(9-11-26)24-14-18-15-27(25-22(18)28(29)30)16-31-12-13-32(2,3)4/h5-7,15,19,24H,8-14,16H2,1-4H3 |
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| InChIKey | XDPRZOJZXGGZGY-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 85.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 463.63 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine (CID 155573416) is 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine is Cc1cccc(F)c1N1CCC(NCc2cn(COCC[Si](C)(C)C)nc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is XDPRZOJZXGGZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O3Si/c1-17-6-5-7-20(23)21(17)26-10-8-19(9-11-26)24-14-18-15-27(25-22(18)28(29)30)16-31-12-13-32(2,3)4/h5-7,15,19,24H,8-14,16H2,1-4H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 463.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 155573416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).