2-(1H-pyrazol-3-yl)-5-{[3-(trifluoromethyl)benzyl]oxy}benzenol , CAS No.1007029-93-7

CAS: 1007029-93-7 Cat. No.: H958340 Molecular Weight: 334.3 PubChem CID: 1487738

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)COC2=CC(=C(C=C2)C3=CC=NN3)O
• IUPAC Name: 2-(1H-pyrazol-5-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenol
• InChIKey: CIQZYAIUOPAMHV-UHFFFAOYSA-N
• INCHI: 1S/C17H13F3N2O2/c18-17(19,20)12-3-1-2-11(8-12)10-24-13-4-5-14(16(23)9-13)15-6-7-21-22-15/h1-9,23H,10H2,(H,21,22)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)COC2=CC(=C(C=C2)C3=CC=NN3)O
• PubChem CID: 1487738
• Molecular Weight: 334.3

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: Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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: 334.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.093 Da
• Monoisotopic Mass: 334.093 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 408.000
• 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