4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid - ≥97% , CAS No.497833-03-1

CAS: 497833-03-1 Cat. No.: B1060656 Molecular Weight: 273.010 EC Number: 844-272-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)C(=O)O)Br)C(F)(F)F
• IUPAC Name: 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• InChIKey: OGEIDVTXLPLSCO-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrF3N2O2/c1-12-4(6(8,9)10)2(7)3(11-12)5(13)14/h1H3,(H,13,14)
• Molecular Weight: 273.010

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Aryl bromides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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: 273.010 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 271.941 Da
• Monoisotopic Mass: 271.941 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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