About 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 10165122) has the molecular formula C24H22BrN5O2S
and a molecular weight of 524.44 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
Molecular Properties
| Compound Name | 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| PubChem CID | 10165122 |
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| Molecular Formula | C24H22BrN5O2S |
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| Molecular Weight | 524.44 g/mol |
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| Exact Mass | 523.07 |
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| IUPAC Name | 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone |
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| SMILES | O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1 |
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| InChI | InChI=1S/C24H22BrN5O2S/c25-18-8-6-17(7-9-18)24(32)10-12-29(13-11-24)22(31)20(16-4-2-1-3-5-16)30-15-26-21-19(23(30)33)14-27-28-21/h1-9,14-15,20,32H,10-13H2,(H,27,28) |
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| InChIKey | SSCZGCLKZYQNPI-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 87.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.44 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 10165122) is 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is SSCZGCLKZYQNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c25-18-8-6-17(7-9-18)24(32)10-12-29(13-11-24)22(31)20(16-4-2-1-3-5-16)30-15-26-21-19(23(30)33)14-27-28-21/h1-9,14-15,20,32H,10-13H2,(H,27,28).
What are the key properties of 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 524.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 10165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).