ethyl 3-(1-methyl-1H-pyrazol-3-yl)-3-oxopropanoate - ≥95% , CAS No.958132-55-3

CAS: 958132-55-3 Cat. No.: E1055457 Molecular Weight: 196.206 EC Number: 675-308-7 PubChem CID: 671233

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)C1=NN(C=C1)C
• IUPAC Name: ethyl 3-(1-methylpyrazol-3-yl)-3-oxopropanoate
• InChIKey: ASHMSFPCQOVCJT-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O3/c1-3-14-9(13)6-8(12)7-4-5-11(2)10-7/h4-5H,3,6H2,1-2H3
• Isomeric SMILES: CCOC(=O)CC(=O)C1=NN(C=C1)C
• PubChem CID: 671233
• Molecular Weight: 196.206

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Keto acid - 1,3-dicarbonyl compound - Fatty acyl - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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: 196.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 196.085 Da
• Monoisotopic Mass: 196.085 Da
• Topological Polar Surface Area: 61.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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