About [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 6280679) has the molecular formula C20H11F9N4O2
and a molecular weight of 510.32 g/mol. Its IUPAC name is [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
Molecular Properties
| Compound Name | [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate |
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| PubChem CID | 6280679 |
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| Molecular Formula | C20H11F9N4O2 |
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| Molecular Weight | 510.32 g/mol |
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| Exact Mass | 510.07 |
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| IUPAC Name | [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate |
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| SMILES | N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C20H11F9N4O2/c21-18(22,23)11-6-10(7-12(8-11)19(24,25)26)16(30)32-35-17(34)14-9-31-33(15(14)20(27,28)29)13-4-2-1-3-5-13/h1-9H,(H2,30,32) |
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| InChIKey | FPPGEXBIYNLUEZ-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 82.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.32 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 6280679) is [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FPPGEXBIYNLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F9N4O2/c21-18(22,23)11-6-10(7-12(8-11)19(24,25)26)16(30)32-35-17(34)14-9-31-33(15(14)20(27,28)29)13-4-2-1-3-5-13/h1-9H,(H2,30,32).
What are the key properties of [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 510.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 6280679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).