methyl 3-(4-carbamoyl-1H-pyrazol-1-yl)propanoate - ≥97% , CAS No.1245807-81-1

CAS: 1245807-81-1 Cat. No.: M974465 Molecular Weight: 197.190

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)CCN1C=C(C=N1)C(=O)N
• IUPAC Name: methyl 3-(4-carbamoylpyrazol-1-yl)propanoate
• InChIKey: IHHLQDBOVXYNMQ-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3O3/c1-14-7(12)2-3-11-5-6(4-10-11)8(9)13/h4-5H,2-3H2,1H3,(H2,9,13)
• Molecular Weight: 197.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles
        • Level5 Pyrazole carboxylic acids and derivatives
          • Level6 Pyrazole-4-carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Pyrazole carboxylic acids and derivatives
• Direct Parent: Pyrazole-4-carboxamides
• Alternative Parents: Vinylogous amides Methyl esters Heteroaromatic compounds Primary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxamide - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole-4-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position.
• 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: 197.190 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 197.08 Da
• Monoisotopic Mass: 197.08 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• 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