About 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 4057414) has the molecular formula C30H26Cl2N6O
and a molecular weight of 557.49 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 4057414 |
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| Molecular Formula | C30H26Cl2N6O |
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| Molecular Weight | 557.49 g/mol |
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| Exact Mass | 556.15 |
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| IUPAC Name | 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | CCN(CC)c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OCc2ccc(Cl)cc2Cl)c1 |
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| InChI | InChI=1S/C30H26Cl2N6O/c1-3-37(4-2)25-13-11-20(28(16-25)39-19-21-10-12-23(31)15-27(21)32)14-22(17-33)29-26(18-34)30(35)38(36-29)24-8-6-5-7-9-24/h5-16H,3-4,19,35H2,1-2H3 |
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| InChIKey | XCKMMESSXWCCMF-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 103.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 557.49 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 4057414) is 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is CCN(CC)c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XCKMMESSXWCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O/c1-3-37(4-2)25-13-11-20(28(16-25)39-19-21-10-12-23(31)15-27(21)32)14-22(17-33)29-26(18-34)30(35)38(36-29)24-8-6-5-7-9-24/h5-16H,3-4,19,35H2,1-2H3.
What are the key properties of 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 557.49 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 4057414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).