5-(Trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one - ≥98% , CAS No.76480-99-4

CAS: 76480-99-4 Cat. No.: T1368995 PubChem CID: 7157354

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(NNC1=O)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
• InChIKey: POUDXLOEZWUVFL-UHFFFAOYSA-N
• INCHI: 1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H,(H2,8,9,10)
• Isomeric SMILES: C1=C(NNC1=O)C(F)(F)F
• PubChem CID: 7157354

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: 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
• 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: 152.070 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 152.02 Da
• Monoisotopic Mass: 152.02 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 195.000
• 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