About 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146222145) has the molecular formula C21H21BrFN5O3
and a molecular weight of 490.33 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 146222145 |
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| Molecular Formula | C21H21BrFN5O3 |
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| Molecular Weight | 490.33 g/mol |
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| Exact Mass | 489.08 |
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| IUPAC Name | 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)c(Br)c3)c2=O)CC1 |
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| InChI | InChI=1S/C21H21BrFN5O3/c22-16-9-14(3-4-17(16)23)28-18-15(10-25-28)20(30)27(12-24-18)11-21(31)5-7-26(8-6-21)19(29)13-1-2-13/h3-4,9-10,12-13,31H,1-2,5-8,11H2 |
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| InChIKey | DPMJRFCNVDSZLS-UHFFFAOYSA-N |
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| XLogP | 2.25 |
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| TPSA | 93.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 490.33 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 146222145) is 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)c(Br)c3)c2=O)CC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DPMJRFCNVDSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c22-16-9-14(3-4-17(16)23)28-18-15(10-25-28)20(30)27(12-24-18)11-21(31)5-7-26(8-6-21)19(29)13-1-2-13/h3-4,9-10,12-13,31H,1-2,5-8,11H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 490.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146222145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).