About 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one
6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 68941558) has the molecular formula C29H21BrClN5O3S
and a molecular weight of 634.94 g/mol. Its IUPAC name is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 68941558 |
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| Molecular Formula | C29H21BrClN5O3S |
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| Molecular Weight | 634.94 g/mol |
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| Exact Mass | 633.02 |
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| IUPAC Name | 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1 |
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| InChI | InChI=1S/C29H21BrClN5O3S/c1-18-6-7-19(2)36(18)40(38,39)25-5-3-4-24(16-25)35-28-26(17-32-35)29(37)34(23-14-12-22(31)13-15-23)27(33-28)20-8-10-21(30)11-9-20/h3-17H,1-2H3 |
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| InChIKey | RSKJUVICOYDYBC-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 91.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.94 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 68941558) is 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)n1S(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(Br)cc4)nc32)c1.
What is the InChIKey of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RSKJUVICOYDYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClN5O3S/c1-18-6-7-19(2)36(18)40(38,39)25-5-3-4-24(16-25)35-28-26(17-32-35)29(37)34(23-14-12-22(31)13-15-23)27(33-28)20-8-10-21(30)11-9-20/h3-17H,1-2H3.
What are the key properties of 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one?
6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 634.94 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-5-(4-chlorophenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 68941558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).