ethyl 5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate - ≥97% , CAS No.1170223-12-7

CAS: 1170223-12-7 Cat. No.: E983397 Peso molecular: 259.3 PubChem CID: 33677663

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: CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2C)C)N
• IUPAC Name: ethyl 5-amino-1-(2,3-dimethylphenyl)pyrazole-4-carboxylate
• InChIKey: NIXNZOBSQUFJRQ-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2/c1-4-19-14(18)11-8-16-17(13(11)15)12-7-5-6-9(2)10(12)3/h5-8H,4,15H2,1-3H3
• Isómeros SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2C)C)N
• PubChem CID: 33677663
• Peso molecular: 259.3

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: Phenylpyrazoles
• Alternative Parents: o-Xylenes Pyrazole carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - O-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 259.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 259.132 Da
• Monoisotopic Mass: 259.132 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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