1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide - ≥95% , CAS No.937717-66-3

CAS: 937717-66-3 Cat. No.: M730682 Molecular Weight: 193.13 EC Number: 832-731-3 PubChem CID: 22374064

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=N1)C(F)(F)F)C(=O)N
• IUPAC Name: 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• InChIKey: UTBJLKDVQNCKAS-UHFFFAOYSA-N
• INCHI: 1S/C6H6F3N3O/c1-12-2-3(5(10)13)4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)
• Isomeric SMILES: CN1C=C(C(=N1)C(F)(F)F)C(=O)N
• PubChem CID: 22374064
• Molecular Weight: 193.13

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 Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxamide - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - 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: 193.130 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 193.046 Da
• Monoisotopic Mass: 193.046 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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