About 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287321) has the molecular formula C25H19Cl2N7O
and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| PubChem CID | 5287321 |
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| Molecular Formula | C25H19Cl2N7O |
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| Molecular Weight | 504.38 g/mol |
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| Exact Mass | 503.10 |
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| IUPAC Name | 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| SMILES | N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1nn(CCO)c(N)c1C#N |
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| InChI | InChI=1S/C25H19Cl2N7O/c26-20-7-6-17(22(27)11-20)14-33-15-19(23(31-33)16-4-2-1-3-5-16)10-18(12-28)24-21(13-29)25(30)34(32-24)8-9-35/h1-7,10-11,15,35H,8-9,14,30H2/b18-10+ |
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| InChIKey | FXJSRGSSTKYRDR-VCHYOVAHSA-N |
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| XLogP | 4.61 |
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| TPSA | 129.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.38 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287321) is 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is FXJSRGSSTKYRDR-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H19Cl2N7O/c26-20-7-6-17(22(27)11-20)14-33-15-19(23(31-33)16-4-2-1-3-5-16)10-18(12-28)24-21(13-29)25(30)34(32-24)8-9-35/h1-7,10-11,15,35H,8-9,14,30H2/b18-10+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 504.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).