4-(4-Phenyl-5-(trifluoromethyl)-1H-pyrazol-3-YL)-1,3-benzenediol - ≥95% , CAS No.394237-55-9

CAS: 394237-55-9 Cat. No.: P1007001 Molecular Weight: 320.270 EC Number: 650-693-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)O)O)C(F)(F)F
• IUPAC Name: 4-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
• InChIKey: YNCLRQFKIQTLSJ-UHFFFAOYSA-N
• INCHI: 1S/C16H11F3N2O2/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(20-21-15)11-7-6-10(22)8-12(11)23/h1-8,22-23H,(H,20,21)
• Molecular Weight: 320.270

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: Phenylpyrazoles
• Alternative Parents: Resorcinols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic anion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 320.270 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 320.077 Da
• Monoisotopic Mass: 320.077 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 401.000
• 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