About 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5289968) has the molecular formula C23H20ClN5O3
and a molecular weight of 449.90 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| PubChem CID | 5289968 |
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| Molecular Formula | C23H20ClN5O3 |
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| Molecular Weight | 449.90 g/mol |
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| Exact Mass | 449.13 |
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| IUPAC Name | 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| SMILES | COc1cccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)c1OCc1ccccc1Cl |
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| InChI | InChI=1S/C23H20ClN5O3/c1-31-20-8-4-6-15(22(20)32-14-16-5-2-3-7-19(16)24)11-17(12-25)21-18(13-26)23(27)29(28-21)9-10-30/h2-8,11,30H,9-10,14,27H2,1H3/b17-11+ |
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| InChIKey | KYXXIJKURRVADG-GZTJUZNOSA-N |
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| XLogP | 3.63 |
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| TPSA | 130.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 449.90 |
| LogP ≤ 5 | 3.63 |
| 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)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5289968) is 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)c1OCc1ccccc1Cl.
What is the InChIKey of 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is KYXXIJKURRVADG-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-31-20-8-4-6-15(22(20)32-14-16-5-2-3-7-19(16)24)11-17(12-25)21-18(13-26)23(27)29(28-21)9-10-30/h2-8,11,30H,9-10,14,27H2,1H3/b17-11+.
What are the key properties of 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 449.90 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5289968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).