1-methyl-4-(1,2-oxazol-5-yl)-1H-pyrazole-5-carboxylic acid - ≥97% , CAS No.925200-28-8

CAS: 925200-28-8 Cat. No.: M1067833 Peso molecular: 193.162 Número EC: 852-058-9 PubChem CID: 4912935

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C=N1)C2=CC=NO2)C(=O)O
• IUPAC Name: 2-methyl-4-(1,2-oxazol-5-yl)pyrazole-3-carboxylic acid
• InChIKey: IPKLNHHOWOKQKK-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O3/c1-11-7(8(12)13)5(4-9-11)6-2-3-10-14-6/h2-4H,1H3,(H,12,13)
• Isómeros SMILES: CN1C(=C(C=N1)C2=CC=NO2)C(=O)O
• PubChem CID: 4912935
• Peso molecular: 193.162

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 193.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 193.049 Da
• Monoisotopic Mass: 193.049 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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