About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46078076) has the molecular formula C27H34F3N5O2S
and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 46078076 |
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| Molecular Formula | C27H34F3N5O2S |
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| Molecular Weight | 549.66 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide |
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| SMILES | CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C27H34F3N5O2S/c1-4-14-34(38(36,37)24-13-9-10-22(19-24)27(28,29)30)20-25-21(3)31-35(23-11-7-6-8-12-23)26(25)33-17-15-32(5-2)16-18-33/h6-13,19H,4-5,14-18,20H2,1-3H3 |
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| InChIKey | JQYABIVIRPADJV-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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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 | 9 |
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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 | 549.66 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (CID 46078076) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JQYABIVIRPADJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2S/c1-4-14-34(38(36,37)24-13-9-10-22(19-24)27(28,29)30)20-25-21(3)31-35(23-11-7-6-8-12-23)26(25)33-17-15-32(5-2)16-18-33/h6-13,19H,4-5,14-18,20H2,1-3H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).