1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.1153971-08-4

CAS: 1153971-08-4 Cat. No.: M1313796 Molecular Weight: 209.2 EC Number: 980-480-4

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(C=N1)N2CC(CC2=O)C(=O)O
• IUPAC Name: 1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: HZKYILQRNRLEFR-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O3/c1-11-5-7(3-10-11)12-4-6(9(14)15)2-8(12)13/h3,5-6H,2,4H2,1H3,(H,14,15)
• Molecular Weight: 209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - 2-pyrrolidone - Azole - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone 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: 209.200 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.08 Da
• Monoisotopic Mass: 209.08 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• 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