About 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286843) has the molecular formula C25H23N7O2
and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 5286843 |
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| Molecular Formula | C25H23N7O2 |
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| Molecular Weight | 453.51 g/mol |
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| Exact Mass | 453.19 |
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| IUPAC Name | 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | CC1CCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C25H23N7O2/c1-17-9-11-30(12-10-17)22-8-7-18(14-23(22)32(33)34)13-19(15-26)24-21(16-27)25(28)31(29-24)20-5-3-2-4-6-20/h2-8,13-14,17H,9-12,28H2,1H3/b19-13+ |
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| InChIKey | DMDXHODTFLSVNI-CPNJWEJPSA-N |
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| XLogP | 4.53 |
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| TPSA | 137.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 453.51 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286843) is 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is CC1CCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is DMDXHODTFLSVNI-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-17-9-11-30(12-10-17)22-8-7-18(14-23(22)32(33)34)13-19(15-26)24-21(16-27)25(28)31(29-24)20-5-3-2-4-6-20/h2-8,13-14,17H,9-12,28H2,1H3/b19-13+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).