(4-Methyl-3-oxo-1-phenylpyrazolidin-4-yl)methyl acetate , CAS No.80336-03-4

CAS: 80336-03-4 Cat. No.: M1302986 Molecular Weight: 248.28 PubChem CID: 3338947

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1(CN(NC1=O)C2=CC=CC=C2)C
• IUPAC Name: (4-methyl-3-oxo-1-phenylpyrazolidin-4-yl)methyl acetate
• InChIKey: OGBYAZKZKCZBGR-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O3/c1-10(16)18-9-13(2)8-15(14-12(13)17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,17)
• Isomeric SMILES: CC(=O)OCC1(CN(NC1=O)C2=CC=CC=C2)C
• PubChem CID: 3338947
• Molecular Weight: 248.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Pyrazolidinones Carboxylic acid hydrazides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolidinone - Pyrazolidine - Carboxylic acid ester - Carboxylic acid hydrazide - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 248.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 248.116 Da
• Monoisotopic Mass: 248.116 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 339.000
• 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