About [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
[(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate (PubChem CID 118185442) has the molecular formula C16H22F3IN2O3S
and a molecular weight of 506.33 g/mol. Its IUPAC name is [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate |
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| PubChem CID | 118185442 |
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| Molecular Formula | C16H22F3IN2O3S |
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| Molecular Weight | 506.33 g/mol |
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| Exact Mass | 506.03 |
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| IUPAC Name | [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate |
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| SMILES | CCC1(COS(=O)(=O)C(F)(F)F)C[C@@H]2C(c3cc(I)nn3C(C)C)[C@@H]2C1 |
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| InChI | InChI=1S/C16H22F3IN2O3S/c1-4-15(8-25-26(23,24)16(17,18)19)6-10-11(7-15)14(10)12-5-13(20)21-22(12)9(2)3/h5,9-11,14H,4,6-8H2,1-3H3/t10-,11+,14?,15? |
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| InChIKey | UNEOKMHSNKKBDJ-MPLXBHQASA-N |
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| XLogP | 4.45 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.33 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The IUPAC name of [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate (CID 118185442) is [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate is CCC1(COS(=O)(=O)C(F)(F)F)C[C@@H]2C(c3cc(I)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
The InChIKey is UNEOKMHSNKKBDJ-MPLXBHQASA-N. The full InChI is InChI=1S/C16H22F3IN2O3S/c1-4-15(8-25-26(23,24)16(17,18)19)6-10-11(7-15)14(10)12-5-13(20)21-22(12)9(2)3/h5,9-11,14H,4,6-8H2,1-3H3/t10-,11+,14?,15?.
What are the key properties of [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate?
[(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate has a molecular weight of 506.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 118185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).