About 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743113) has the molecular formula C25H26BrN5O3
and a molecular weight of 524.42 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
Molecular Properties
| Compound Name | 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| PubChem CID | 126743113 |
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| Molecular Formula | C25H26BrN5O3 |
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| Molecular Weight | 524.42 g/mol |
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| Exact Mass | 523.12 |
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| IUPAC Name | 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid |
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| SMILES | COCCCNc1ccc(-c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(Br)c2)cn1 |
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| InChI | InChI=1S/C25H26BrN5O3/c1-15(2)23-22-19(16-8-9-21(28-14-16)27-10-5-11-34-3)13-20(25(32)33)29-24(22)31(30-23)18-7-4-6-17(26)12-18/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,27,28)(H,32,33) |
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| InChIKey | WUSDTUJRSIEPMQ-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 102.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.42 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743113) is 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCCNc1ccc(-c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(Br)c2)cn1.
What is the InChIKey of 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is WUSDTUJRSIEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c1-15(2)23-22-19(16-8-9-21(28-14-16)27-10-5-11-34-3)13-20(25(32)33)29-24(22)31(30-23)18-7-4-6-17(26)12-18/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,27,28)(H,32,33).
What are the key properties of 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 524.42 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).