About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 46080849) has the molecular formula C27H33F4N5
and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine |
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| PubChem CID | 46080849 |
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| Molecular Formula | C27H33F4N5 |
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| Molecular Weight | 503.59 g/mol |
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| Exact Mass | 503.27 |
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| IUPAC Name | N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine |
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| SMILES | CCCN(Cc1ccccc1C(F)(F)F)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1 |
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| InChI | InChI=1S/C27H33F4N5/c1-4-12-34(18-21-8-5-6-11-25(21)27(29,30)31)19-24-20(2)32-36(23-10-7-9-22(28)17-23)26(24)35-15-13-33(3)14-16-35/h5-11,17H,4,12-16,18-19H2,1-3H3 |
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| InChIKey | JJFIYQFWHRTUSA-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 27.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.59 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 46080849) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCN(Cc1ccccc1C(F)(F)F)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is JJFIYQFWHRTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5/c1-4-12-34(18-21-8-5-6-11-25(21)27(29,30)31)19-24-20(2)32-36(23-10-7-9-22(28)17-23)26(24)35-15-13-33(3)14-16-35/h5-11,17H,4,12-16,18-19H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 503.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 46080849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).