About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide (PubChem CID 46080832) has the molecular formula C28H37F2N5O2S
and a molecular weight of 545.70 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide |
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| PubChem CID | 46080832 |
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| Molecular Formula | C28H37F2N5O2S |
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| Molecular Weight | 545.70 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide |
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| SMILES | CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C28H37F2N5O2S/c1-5-15-34(38(36,37)25-13-9-23(30)10-14-25)20-26-27(6-2)31-35(24-11-7-22(29)8-12-24)28(26)33-18-16-32(17-19-33)21(3)4/h7-14,21H,5-6,15-20H2,1-4H3 |
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| InChIKey | NAFCKIXIETZFKL-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 61.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.70 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide (CID 46080832) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The InChIKey is NAFCKIXIETZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O2S/c1-5-15-34(38(36,37)25-13-9-23(30)10-14-25)20-26-27(6-2)31-35(24-11-7-22(29)8-12-24)28(26)33-18-16-32(17-19-33)21(3)4/h7-14,21H,5-6,15-20H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide has a molecular weight of 545.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 46080832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).