About 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286800) has the molecular formula C23H19ClIN5O3
and a molecular weight of 575.79 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| PubChem CID | 5286800 |
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| Molecular Formula | C23H19ClIN5O3 |
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| Molecular Weight | 575.79 g/mol |
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| Exact Mass | 575.02 |
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| IUPAC Name | 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| SMILES | COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OCc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C23H19ClIN5O3/c1-32-20-10-15(9-19(25)22(20)33-13-14-2-4-17(24)5-3-14)8-16(11-26)21-18(12-27)23(28)30(29-21)6-7-31/h2-5,8-10,31H,6-7,13,28H2,1H3/b16-8+ |
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| InChIKey | SCWHZFCZARGZDS-LZYBPNLTSA-N |
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| XLogP | 4.24 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.79 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286800) is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is SCWHZFCZARGZDS-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H19ClIN5O3/c1-32-20-10-15(9-19(25)22(20)33-13-14-2-4-17(24)5-3-14)8-16(11-26)21-18(12-27)23(28)30(29-21)6-7-31/h2-5,8-10,31H,6-7,13,28H2,1H3/b16-8+.
What are the key properties of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 575.79 g/mol, XLogP of 4.24, 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-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).