ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate , CAS No.159885-61-7

CAS: 159885-61-7 Cat. No.: E1063837 Molecular Weight: 367.35 PubChem CID: 1486735

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=CC=C3)C(F)(F)F
• IUPAC Name: ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• InChIKey: XBROEAFTUKWFEL-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=CC=C3)C(F)(F)F
• PubChem CID: 1486735
• Molecular Weight: 367.35

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: 2,4-disubstituted thiazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Thiazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - 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

• Melt Point(°C): 93-95
• Molecular Weight: 367.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 367.06 Da
• Monoisotopic Mass: 367.06 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 474.000
• 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