About 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid
2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid (PubChem CID 22281913) has the molecular formula C25H27N3O7S
and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid |
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| PubChem CID | 22281913 |
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| Molecular Formula | C25H27N3O7S |
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| Molecular Weight | 513.57 g/mol |
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| Exact Mass | 513.16 |
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| IUPAC Name | 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid |
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| SMILES | Cn1nc(OCC2CC2)c(-c2ccc3c(c2)OCO3)c1NS(=O)(=O)c1ccc(C(C)(C)C(=O)O)cc1 |
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| InChI | InChI=1S/C25H27N3O7S/c1-25(2,24(29)30)17-7-9-18(10-8-17)36(31,32)27-22-21(16-6-11-19-20(12-16)35-14-34-19)23(26-28(22)3)33-13-15-4-5-15/h6-12,15,27H,4-5,13-14H2,1-3H3,(H,29,30) |
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| InChIKey | IBHSHCNGZYVVSP-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 128.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.57 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid (CID 22281913) is 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid is Cn1nc(OCC2CC2)c(-c2ccc3c(c2)OCO3)c1NS(=O)(=O)c1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid?
The InChIKey is IBHSHCNGZYVVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-25(2,24(29)30)17-7-9-18(10-8-17)36(31,32)27-22-21(16-6-11-19-20(12-16)35-14-34-19)23(26-28(22)3)33-13-15-4-5-15/h6-12,15,27H,4-5,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid?
2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid has a molecular weight of 513.57 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 22281913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).