[1-(tert-butyl)-1H-pyrazol-4-yl][2-(3-fluoropropoxy)phenyl]methanone , CAS No.957014-57-2

CAS: 957014-57-2 Cat. No.: T988345 Peso molecular: 304.360

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)N1C=C(C=N1)C(=O)C2=CC=CC=C2OCCCF
• IUPAC Name: (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone
• InChIKey: GCNUZIOVSYJMRK-UHFFFAOYSA-N
• INCHI: 1S/C17H21FN2O2/c1-17(2,3)20-12-13(11-19-20)16(21)14-7-4-5-8-15(14)22-10-6-9-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3
• Peso molecular: 304.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylpyrazoles
• Alternative Parents: Aryl-phenylketones Phenoxy compounds Phenol ethers Alkyl aryl ethers Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoylpyrazole - Phenol ether - Aryl ketone - Phenoxy compound - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Ketone - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 304.360 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 304.159 Da
• Monoisotopic Mass: 304.159 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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