About N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (PubChem CID 73349579) has the molecular formula C26H30F3N5O3
and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.
Molecular Properties
| Compound Name | N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine |
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| PubChem CID | 73349579 |
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| Molecular Formula | C26H30F3N5O3 |
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| Molecular Weight | 517.55 g/mol |
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| Exact Mass | 517.23 |
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| IUPAC Name | N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine |
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| SMILES | CCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C26H30F3N5O3/c1-2-13-32-14-11-19(12-15-32)16-30-17-21-18-33(22-5-7-23(8-6-22)34(35)36)31-25(21)20-3-9-24(10-4-20)37-26(27,28)29/h3-10,18-19,30H,2,11-17H2,1H3 |
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| InChIKey | ORXVQDVWWYFAIN-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 85.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.55 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The IUPAC name of N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (CID 73349579) is N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is CCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The InChIKey is ORXVQDVWWYFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-2-13-32-14-11-19(12-15-32)16-30-17-21-18-33(22-5-7-23(8-6-22)34(35)36)31-25(21)20-3-9-24(10-4-20)37-26(27,28)29/h3-10,18-19,30H,2,11-17H2,1H3.
What are the key properties of N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine has a molecular weight of 517.55 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is sourced from PubChem (CID 73349579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).