About 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 126339544) has the molecular formula C29H30N8O2
and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 126339544 |
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| Molecular Formula | C29H30N8O2 |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.25 |
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| IUPAC Name | 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | N#C/C(=C\c1ccc([N+](=O)[O-])c(N2CCCCC2)c1N1CCCCC1)c1nn(-c2ccccc2)c(N)c1C#N |
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| InChI | InChI=1S/C29H30N8O2/c30-19-22(26-24(20-31)29(32)36(33-26)23-10-4-1-5-11-23)18-21-12-13-25(37(38)39)28(35-16-8-3-9-17-35)27(21)34-14-6-2-7-15-34/h1,4-5,10-13,18H,2-3,6-9,14-17,32H2/b22-18+ |
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| InChIKey | JNCCKPZCXRDGEI-RELWKKBWSA-N |
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| XLogP | 5.28 |
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| TPSA | 141.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.61 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'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-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 126339544) is 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc([N+](=O)[O-])c(N2CCCCC2)c1N1CCCCC1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is JNCCKPZCXRDGEI-RELWKKBWSA-N. The full InChI is InChI=1S/C29H30N8O2/c30-19-22(26-24(20-31)29(32)36(33-26)23-10-4-1-5-11-23)18-21-12-13-25(37(38)39)28(35-16-8-3-9-17-35)27(21)34-14-6-2-7-15-34/h1,4-5,10-13,18H,2-3,6-9,14-17,32H2/b22-18+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 522.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 126339544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).