5-(difluoromethyl)-1-methyl-1H-pyrazol-3-ol - ≥95% , CAS No.121303-75-1

CAS: 121303-75-1 Cat. No.: D1350095 Número EC: 959-672-7 PubChem CID: 14614712

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1C(=CC(=O)N1)C(F)F
• IUPAC Name: 3-(difluoromethyl)-2-methyl-1H-pyrazol-5-one
• InChIKey: ZIJFHJQWPWLQON-UHFFFAOYSA-N
• INCHI: 1S/C5H6F2N2O/c1-9-3(5(6)7)2-4(10)8-9/h2,5H,1H3,(H,8,10)
• Isómeros SMILES: CN1C(=CC(=O)N1)C(F)F
• PubChem CID: 14614712

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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: 148.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 148.045 Da
• Monoisotopic Mass: 148.045 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 190.000
• 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