About 3-(2-methylpyrazol-3-yl)benzoate
3-(2-methylpyrazol-3-yl)benzoate (PubChem CID 42556015) has the molecular formula C11H9N2O2-
and a molecular weight of 201.20 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)benzoate.
Molecular Properties
| Compound Name | 3-(2-methylpyrazol-3-yl)benzoate |
|---|
| PubChem CID | 42556015 |
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| Molecular Formula | C11H9N2O2- |
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| Molecular Weight | 201.20 g/mol |
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| Exact Mass | 201.07 |
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| IUPAC Name | 3-(2-methylpyrazol-3-yl)benzoate |
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| SMILES | Cn1nccc1-c1cccc(C(=O)[O-])c1 |
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| InChI | InChI=1S/C11H10N2O2/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)11(14)15/h2-7H,1H3,(H,14,15)/p-1 |
|---|
| InChIKey | OBOMYSVFLSMYLV-UHFFFAOYSA-M |
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| XLogP | 0.45 |
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| TPSA | 57.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 15 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 201.20 |
| LogP ≤ 5 | 0.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-methylpyrazol-3-yl)benzoate?
The IUPAC name of 3-(2-methylpyrazol-3-yl)benzoate (CID 42556015) is 3-(2-methylpyrazol-3-yl)benzoate.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)benzoate?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)benzoate is Cn1nccc1-c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)benzoate?
The InChIKey is OBOMYSVFLSMYLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O2/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)11(14)15/h2-7H,1H3,(H,14,15)/p-1.
What are the key properties of 3-(2-methylpyrazol-3-yl)benzoate?
3-(2-methylpyrazol-3-yl)benzoate has a molecular weight of 201.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)benzoate is sourced from PubChem (CID 42556015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).