About 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 21208631) has the molecular formula C22H17BrFN5O2
and a molecular weight of 482.31 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| PubChem CID | 21208631 |
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| Molecular Formula | C22H17BrFN5O2 |
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| Molecular Weight | 482.31 g/mol |
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| Exact Mass | 481.05 |
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| IUPAC Name | 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
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| SMILES | N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1F)c1nn(CCO)c(N)c1C#N |
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| InChI | InChI=1S/C22H17BrFN5O2/c23-17-5-6-20(31-13-14-3-1-2-4-19(14)24)15(10-17)9-16(11-25)21-18(12-26)22(27)29(28-21)7-8-30/h1-6,9-10,30H,7-8,13,27H2/b16-9+ |
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| InChIKey | PHPBOKUUFFHQJB-CXUHLZMHSA-N |
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| XLogP | 3.87 |
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| TPSA | 120.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 482.31 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 21208631) is 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1F)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is PHPBOKUUFFHQJB-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H17BrFN5O2/c23-17-5-6-20(31-13-14-3-1-2-4-19(14)24)15(10-17)9-16(11-25)21-18(12-26)22(27)29(28-21)7-8-30/h1-6,9-10,30H,7-8,13,27H2/b16-9+.
What are the key properties of 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 482.31 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 21208631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).