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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C(=O)C(=C(N1)C(F)(F)F)C=NC2=CC=C(C=C2)C(=O)OC |
|---|---|
| IUPAC Name | methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate |
| InChIKey | GNCIVQJDZOINKH-UHFFFAOYSA-N |
| INCHI | 1S/C14H12F3N3O3/c1-20-12(21)10(11(19-20)14(15,16)17)7-18-9-5-3-8(4-6-9)13(22)23-2/h3-7,19H,1-2H3 |
| Isomeric SMILES | CN1C(=O)C(=C(N1)C(F)(F)F)C=NC2=CC=C(C=C2)C(=O)OC |
| PubChem CID | 1476906 |
| Molecular Weight | 327.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Methoxyanilines Benzoyl derivatives Fatty acid esters Vinylogous amides Pyrazolines Pyrazoles Methyl esters Heteroaromatic compounds Enoate esters Lactams Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoate ester - Methoxyaniline - Benzoyl - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Pyrazoline - Pyrazole - Azole - Lactam - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 327.260 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 327.083 Da |
| Monoisotopic Mass | 327.083 Da |
| Topological Polar Surface Area | 71.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 549.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![methyl 4-({[1-methyl-5-oxo-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazol-4-yliden]methyl}amino)benzenecarboxylate , CAS No.320425-12-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)