About [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate
[1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59438232) has the molecular formula C27H37N7O3S
and a molecular weight of 539.71 g/mol. Its IUPAC name is [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate |
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| PubChem CID | 59438232 |
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| Molecular Formula | C27H37N7O3S |
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| Molecular Weight | 539.71 g/mol |
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| Exact Mass | 539.27 |
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| IUPAC Name | [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OCC2CCN(c3nccnc3N3CCN(Cc4cnn(C)c4C)CC3)CC2)cc1 |
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| InChI | InChI=1S/C27H37N7O3S/c1-21-4-6-25(7-5-21)38(35,36)37-20-23-8-12-33(13-9-23)26-27(29-11-10-28-26)34-16-14-32(15-17-34)19-24-18-30-31(3)22(24)2/h4-7,10-11,18,23H,8-9,12-17,19-20H2,1-3H3 |
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| InChIKey | QDRFYGBRPYNSSV-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.71 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 59438232) is [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(c3nccnc3N3CCN(Cc4cnn(C)c4C)CC3)CC2)cc1.
What is the InChIKey of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QDRFYGBRPYNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-21-4-6-25(7-5-21)38(35,36)37-20-23-8-12-33(13-9-23)26-27(29-11-10-28-26)34-16-14-32(15-17-34)19-24-18-30-31(3)22(24)2/h4-7,10-11,18,23H,8-9,12-17,19-20H2,1-3H3.
What are the key properties of [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
[1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 539.71 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59438232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).