About tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate
tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate (PubChem CID 155275608) has the molecular formula C25H29BrN8O
and a molecular weight of 537.47 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate |
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| PubChem CID | 155275608 |
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| Molecular Formula | C25H29BrN8O |
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| Molecular Weight | 537.47 g/mol |
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| Exact Mass | 536.16 |
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| IUPAC Name | tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate |
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| SMILES | [H]/N=C(\OC(C)(C)C)N1CCN(c2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(Br)c34)cn2)CC1 |
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| InChI | InChI=1S/C25H29BrN8O/c1-25(2,3)35-24(27)33-9-7-32(8-10-33)22-6-5-17(12-28-22)20-11-18(19-13-29-31(4)15-19)16-34-23(20)21(26)14-30-34/h5-6,11-16,27H,7-10H2,1-4H3/b27-24- |
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| InChIKey | MCEWFIZRFKNNPH-PNHLSOANSA-N |
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| XLogP | 4.43 |
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| TPSA | 87.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.47 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate?
The IUPAC name of tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate (CID 155275608) is tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate.
What is the SMILES notation for tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate?
The canonical SMILES for tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate is [H]/N=C(\OC(C)(C)C)N1CCN(c2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(Br)c34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate?
The InChIKey is MCEWFIZRFKNNPH-PNHLSOANSA-N. The full InChI is InChI=1S/C25H29BrN8O/c1-25(2,3)35-24(27)33-9-7-32(8-10-33)22-6-5-17(12-28-22)20-11-18(19-13-29-31(4)15-19)16-34-23(20)21(26)14-30-34/h5-6,11-16,27H,7-10H2,1-4H3/b27-24-.
What are the key properties of tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate?
tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate has a molecular weight of 537.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-bromo-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboximidate is sourced from PubChem (CID 155275608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).