2-Phenyl-5-(pyrrolidin-1-yl)-2,4-dihydro-3H-pyrazol-3-one - ≥95% , CAS No.30707-75-6

CAS: 30707-75-6 Cat. No.: P972749 Molecular Weight: 229.280

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=NN(C(=O)C2)C3=CC=CC=C3
• IUPAC Name: 2-phenyl-5-pyrrolidin-1-yl-4H-pyrazol-3-one
• InChIKey: JAKBNAULJFQSPV-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O/c17-13-10-12(15-8-4-5-9-15)14-16(13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
• Molecular Weight: 229.280

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: Imidolactams Benzene and substituted derivatives Pyrrolidines Amidrazones Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Imidolactam - Pyrrolidine - Carboxylic acid amidrazone - Azacycle - Carboxylic acid derivative - Amidine - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 229.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.122 Da
• Monoisotopic Mass: 229.122 Da
• Topological Polar Surface Area: 35.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 328.000
• 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