(1-hydroxy-2-naphthyl)(1-phenyl-1H-pyrazol-4-yl)methanone - ≥90% , CAS No.956624-15-0

CAS: 956624-15-0 Cat. No.: H934293 Peso molecular: 314.34 PubChem CID: 1481870

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C4=CC=CC=C4C=C3)O
• IUPAC Name: (1-hydroxynaphthalen-2-yl)-(1-phenylpyrazol-4-yl)methanone
• InChIKey: LCLHJCSRXDMWDP-UHFFFAOYSA-N
• INCHI: 1S/C20H14N2O2/c23-19(15-12-21-22(13-15)16-7-2-1-3-8-16)18-11-10-14-6-4-5-9-17(14)20(18)24/h1-13,24H
• Isómeros SMILES: C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C4=CC=CC=C4C=C3)O
• PubChem CID: 1481870
• Peso molecular: 314.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids and derivatives
• Alternative Parents: Phenylpyrazoles Naphthols and derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous amides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid or derivatives - 1-naphthol - Phenylpyrazole - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Azole - Pyrazole - Vinylogous acid - Vinylogous amide - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene 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: 314.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 314.106 Da
• Monoisotopic Mass: 314.106 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 449.000
• 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