3-(difluoromethyl)-1-methyl-1H-pyrazol-5(4H)-one - ≥95% , CAS No.1048018-91-2

CAS: 1048018-91-2 Cat. No.: D1025214 PubChem CID: 62880533

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=O)CC(=N1)C(F)F
• IUPAC Name: 5-(difluoromethyl)-2-methyl-4H-pyrazol-3-one
• InChIKey: IDZHMJXCQWZTBQ-UHFFFAOYSA-N
• INCHI: 1S/C5H6F2N2O/c1-9-4(10)2-3(8-9)5(6)7/h5H,2H2,1H3
• Isomeric SMILES: CN1C(=O)CC(=N1)C(F)F
• PubChem CID: 62880533

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: N-alkylated hydrazones Carboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrazolinone - N-alkylated hydrazone - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 148.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 148.045 Da
• Monoisotopic Mass: 148.045 Da
• Topological Polar Surface Area: 32.700 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