About 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166917346) has the molecular formula C30H32N6O3S
and a molecular weight of 556.69 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| PubChem CID | 166917346 |
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| Molecular Formula | C30H32N6O3S |
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| Molecular Weight | 556.69 g/mol |
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| Exact Mass | 556.23 |
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| IUPAC Name | 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| SMILES | Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2C)C1 |
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| InChI | InChI=1S/C30H32N6O3S/c1-21-14-27-24(17-32-36(27)25-10-11-29(37)33(3)19-25)15-26(21)30(16-23-8-6-5-7-9-23)12-13-35(20-30)40(38,39)28-18-31-34(4)22(28)2/h5-11,14-15,17-19H,12-13,16,20H2,1-4H3 |
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| InChIKey | OMOHZVJAGBHIIP-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 95.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.69 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166917346) is 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2C)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is OMOHZVJAGBHIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-21-14-27-24(17-32-36(27)25-10-11-29(37)33(3)19-25)15-26(21)30(16-23-8-6-5-7-9-23)12-13-35(20-30)40(38,39)28-18-31-34(4)22(28)2/h5-11,14-15,17-19H,12-13,16,20H2,1-4H3.
What are the key properties of 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 556.69 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166917346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).