About [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (PubChem CID 126020849) has the molecular formula C29H20FN3O3S
and a molecular weight of 509.56 g/mol. Its IUPAC name is [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.
Molecular Properties
| Compound Name | [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate |
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| PubChem CID | 126020849 |
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| Molecular Formula | C29H20FN3O3S |
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| Molecular Weight | 509.56 g/mol |
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| Exact Mass | 509.12 |
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| IUPAC Name | [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate |
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| SMILES | Cc1ccc(-c2cc(N=Cc3c#cc(OS(=O)(=O)c4ccc(F)cc4)cc3)n(-c3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C29H20FN3O3S/c1-21-7-11-23(12-8-21)28-19-29(33(32-28)25-5-3-2-4-6-25)31-20-22-9-15-26(16-10-22)36-37(34,35)27-17-13-24(30)14-18-27/h2-9,11-15,17-20H,1H3 |
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| InChIKey | WUGKYYCMFGXGRF-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 73.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 509.56 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (CID 126020849) is [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is Cc1ccc(-c2cc(N=Cc3c#cc(OS(=O)(=O)c4ccc(F)cc4)cc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The InChIKey is WUGKYYCMFGXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN3O3S/c1-21-7-11-23(12-8-21)28-19-29(33(32-28)25-5-3-2-4-6-25)31-20-22-9-15-26(16-10-22)36-37(34,35)27-17-13-24(30)14-18-27/h2-9,11-15,17-20H,1H3.
What are the key properties of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate has a molecular weight of 509.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 126020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).