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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | COC1=CC=C(C=C1)CN2CCN3C(=CC(=N3)C(=O)O)C2=O |
|---|---|
| IUPAC Name | 5-[(4-methoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid |
| InChIKey | KUYNHQUMVLCYFW-UHFFFAOYSA-N |
| INCHI | 1S/C15H15N3O4/c1-22-11-4-2-10(3-5-11)9-17-6-7-18-13(14(17)19)8-12(16-18)15(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21) |
| Isómeros SMILES | COC1=CC=C(C=C1)CN2CCN3C(=CC(=N3)C(=O)O)C2=O |
| PubChem CID | 1474575 |
| Peso molecular | 301.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
| External Descriptors | Not available |
| Peso molecular | 301.300 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 301.106 Da |
| Monoisotopic Mass | 301.106 Da |
| Topological Polar Surface Area | 84.700 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 437.000 |
| 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 |
![5-(4-Methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid , CAS No.477854-40-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)