About N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 73354108) has the molecular formula C25H29ClF3N5
and a molecular weight of 491.99 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
Molecular Properties
| Compound Name | N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine |
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| PubChem CID | 73354108 |
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| Molecular Formula | C25H29ClF3N5 |
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| Molecular Weight | 491.99 g/mol |
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| Exact Mass | 491.21 |
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| IUPAC Name | N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine |
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| SMILES | CN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C25H29ClF3N5/c1-32-13-15-33(16-14-32)12-2-11-30-17-20-18-34(23-9-5-21(6-10-23)25(27,28)29)31-24(20)19-3-7-22(26)8-4-19/h3-10,18,30H,2,11-17H2,1H3 |
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| InChIKey | RSTNGIHJBXKFBA-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 36.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.99 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 73354108) is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is RSTNGIHJBXKFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5/c1-32-13-15-33(16-14-32)12-2-11-30-17-20-18-34(23-9-5-21(6-10-23)25(27,28)29)31-24(20)19-3-7-22(26)8-4-19/h3-10,18,30H,2,11-17H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 491.99 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 73354108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).