4-hydroxy-1-methyl-3-(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-2(1H)-quinolinone , CAS No.166520-35-0

CAS: 166520-35-0 Cat. No.: H988708 Peso molecular: 257.25 PubChem CID: 54687581

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O
• IUPAC Name: 4-hydroxy-1-methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one
• InChIKey: OXNOCQWZGSPNSB-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O3/c1-16-9-5-3-2-4-7(9)12(18)11(13(16)19)8-6-10(17)15-14-8/h2-6,18H,1H3,(H2,14,15,17)
• Isómeros SMILES: CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O
• PubChem CID: 54687581
• Peso molecular: 257.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinones Hydroxypyridines Benzenoids Vinylogous acids Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - 3-pyrazolylpyridine - Dihydroquinoline - Quinoline - Hydroxypyridine - Pyridinone - Benzenoid - Azole - Heteroaromatic compound - Vinylogous acid - Pyrazole - Lactam - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 257.240 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.08 Da
• Monoisotopic Mass: 257.08 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 509.000
• 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