About 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286208) has the molecular formula C27H19Cl2N5O2
and a molecular weight of 516.39 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
|---|
| PubChem CID | 5286208 |
|---|
| Molecular Formula | C27H19Cl2N5O2 |
|---|
| Molecular Weight | 516.39 g/mol |
|---|
| Exact Mass | 515.09 |
|---|
| IUPAC Name | 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
|---|
| SMILES | COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1Cl |
|---|
| InChI | InChI=1S/C27H19Cl2N5O2/c1-35-25-12-17(7-10-24(25)36-16-18-8-9-20(28)13-23(18)29)11-19(14-30)26-22(15-31)27(32)34(33-26)21-5-3-2-4-6-21/h2-13H,16,32H2,1H3/b19-11+ |
|---|
| InChIKey | VIZGMKNHBIDKNE-YBFXNURJSA-N |
|---|
| XLogP | 6.28 |
|---|
| TPSA | 109.88 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.39 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286208) is 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VIZGMKNHBIDKNE-YBFXNURJSA-N. The full InChI is InChI=1S/C27H19Cl2N5O2/c1-35-25-12-17(7-10-24(25)36-16-18-8-9-20(28)13-23(18)29)11-19(14-30)26-22(15-31)27(32)34(33-26)21-5-3-2-4-6-21/h2-13H,16,32H2,1H3/b19-11+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 516.39 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).