(5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)(4-CHLOROPHENYL)METHANONE , CAS No.618091-38-6

CAS: 618091-38-6 Cat. No.: A171187 Molecular Weight: 315.737 EC Number: 650-881-6

Synonyms

618091-38-6|(5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)(4-CHLOROPHENYL)METHANONE|[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone|[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](4-chlorophenyl)methanone|DTXSID00405096|MFCD03934838|AKOS0244

Storage

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Specifications

Synonyms

618091-38-6 | (5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)(4-CHLOROPHENYL)METHANONE | [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone | [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](4-chlorophenyl)methanone | DTXSID00405096 | MFCD03934838 | AKOS0244

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N)Cl
• IUPAC Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
• InChIKey: SPBJSPXXKFWOMN-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClFN3O/c17-11-3-1-10(2-4-11)15(22)14-9-20-21(16(14)19)13-7-5-12(18)6-8-13/h1-9H,19H2
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N)Cl
• Molecular Weight: 315.737
• Reaxy-Rn: 14477797
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14477797&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylpyrazoles
• Alternative Parents: Aryl-phenylketones Phenylpyrazoles Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoylpyrazole - Aryl-phenylketone - Phenylpyrazole - Aryl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Ketone - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 315.730 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 315.057 Da
• Monoisotopic Mass: 315.057 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 395.000
• 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