About 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one
1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one (PubChem CID 166348294) has the molecular formula C29H23BrClN5O3
and a molecular weight of 604.89 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one.
Molecular Properties
| Compound Name | 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one |
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| PubChem CID | 166348294 |
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| Molecular Formula | C29H23BrClN5O3 |
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| Molecular Weight | 604.89 g/mol |
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| Exact Mass | 603.07 |
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| IUPAC Name | 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one |
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| SMILES | O=C1CN(C(=O)c2cc(-c3ccco3)nc3c2cnn3Cc2ccc(Cl)cc2)CCN1Cc1ccc(Br)cc1 |
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| InChI | InChI=1S/C29H23BrClN5O3/c30-21-7-3-19(4-8-21)16-34-11-12-35(18-27(34)37)29(38)23-14-25(26-2-1-13-39-26)33-28-24(23)15-32-36(28)17-20-5-9-22(31)10-6-20/h1-10,13-15H,11-12,16-18H2 |
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| InChIKey | PRLVEDQVIVTTKI-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 84.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.89 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one (CID 166348294) is 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2cc(-c3ccco3)nc3c2cnn3Cc2ccc(Cl)cc2)CCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one?
The InChIKey is PRLVEDQVIVTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN5O3/c30-21-7-3-19(4-8-21)16-34-11-12-35(18-27(34)37)29(38)23-14-25(26-2-1-13-39-26)33-28-24(23)15-32-36(28)17-20-5-9-22(31)10-6-20/h1-10,13-15H,11-12,16-18H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one?
1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one has a molecular weight of 604.89 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-2-one is sourced from PubChem (CID 166348294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).