ethyl 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxylate , CAS No.1035224-53-3

CAS: 1035224-53-3 Cat. No.: E979353 Molecular Weight: 298.27 PubChem CID: 21916388

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN(N=C1)CC2=CC(=CC=C2)C(F)(F)F
• IUPAC Name: ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
• InChIKey: MUZVVDZDMRMPPL-UHFFFAOYSA-N
• INCHI: 1S/C14H13F3N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-4-3-5-12(6-10)14(15,16)17/h3-7,9H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN(N=C1)CC2=CC(=CC=C2)C(F)(F)F
• PubChem CID: 21916388
• Molecular Weight: 298.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrazole carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Pyrazole-4-carboxylic acid or derivatives - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl halide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 298.260 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 298.093 Da
• Monoisotopic Mass: 298.093 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 363.000
• 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