About 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5290577) has the molecular formula C27H19ClFN5O2
and a molecular weight of 499.93 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 5290577 |
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| Molecular Formula | C27H19ClFN5O2 |
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| Molecular Weight | 499.93 g/mol |
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| Exact Mass | 499.12 |
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| IUPAC Name | 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl |
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| InChI | InChI=1S/C27H19ClFN5O2/c1-35-25-13-17(10-11-24(25)36-16-21-22(28)8-5-9-23(21)29)12-18(14-30)26-20(15-31)27(32)34(33-26)19-6-3-2-4-7-19/h2-13H,16,32H2,1H3/b18-12+ |
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| InChIKey | UUNORKXLYNUXEE-LDADJPATSA-N |
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| XLogP | 5.77 |
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| TPSA | 109.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.93 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5290577) is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is UUNORKXLYNUXEE-LDADJPATSA-N. The full InChI is InChI=1S/C27H19ClFN5O2/c1-35-25-13-17(10-11-24(25)36-16-21-22(28)8-5-9-23(21)29)12-18(14-30)26-20(15-31)27(32)34(33-26)19-6-3-2-4-7-19/h2-13H,16,32H2,1H3/b18-12+.
What are the key properties of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 499.93 g/mol, XLogP of 5.77, 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)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5290577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).