3，4-Dimethyl-5-pyrazolone - ≥97% , CAS No.6628-22-4

CAS: 6628-22-4 Cat. No.: D770702 EC Number: 229-608-6 PubChem CID: 97947

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C(=NNC1=O)C
• IUPAC Name: 3,4-dimethyl-1,4-dihydropyrazol-5-one
• InChIKey: PRCIXKQBKWRGMA-UHFFFAOYSA-N
• INCHI: 1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
• Isomeric SMILES: CC1C(=NNC1=O)C
• PubChem CID: 97947

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: Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 112.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.064 Da
• Monoisotopic Mass: 112.064 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1