About 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol
5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol (PubChem CID 162084883) has the molecular formula C28H32Br2N4O5
and a molecular weight of 664.40 g/mol. Its IUPAC name is 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol.
Molecular Properties
| Compound Name | 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol |
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| PubChem CID | 162084883 |
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| Molecular Formula | C28H32Br2N4O5 |
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| Molecular Weight | 664.40 g/mol |
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| Exact Mass | 662.07 |
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| IUPAC Name | 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol |
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| SMILES | CC(C)n1nc(OCc2ccccc2)c(C(=O)O)c1Br.CC(C)n1nc(OCc2ccccc2)c(CO)c1Br |
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| InChI | InChI=1S/C14H15BrN2O3.C14H17BrN2O2/c1-9(2)17-12(15)11(14(18)19)13(16-17)20-8-10-6-4-3-5-7-10;1-10(2)17-13(15)12(8-18)14(16-17)19-9-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,19);3-7,10,18H,8-9H2,1-2H3 |
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| InChIKey | ZCVDZTZVGDOHNX-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 111.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 664.40 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The IUPAC name of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol (CID 162084883) is 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol.
What is the SMILES notation for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The canonical SMILES for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol is CC(C)n1nc(OCc2ccccc2)c(C(=O)O)c1Br.CC(C)n1nc(OCc2ccccc2)c(CO)c1Br.
What is the InChIKey of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The InChIKey is ZCVDZTZVGDOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3.C14H17BrN2O2/c1-9(2)17-12(15)11(14(18)19)13(16-17)20-8-10-6-4-3-5-7-10;1-10(2)17-13(15)12(8-18)14(16-17)19-9-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,19);3-7,10,18H,8-9H2,1-2H3.
What are the key properties of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol has a molecular weight of 664.40 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol is sourced from PubChem (CID 162084883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).