(1-hydroxy-2-naphthyl)[1-(4-methylphenyl)-1H-pyrazol-4-yl]methanone - ≥90% , CAS No.955976-63-3

CAS: 955976-63-3 Cat. No.: H1230012 Molecular Weight: 328.37 PubChem CID: 1481855

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=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-(4-methylphenyl)pyrazol-4-yl]methanone
• InChIKey: VOUFSVWPQYVGIH-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O2/c1-14-6-9-17(10-7-14)23-13-16(12-22-23)20(24)19-11-8-15-4-2-3-5-18(15)21(19)25/h2-13,25H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C4=CC=CC=C4C=C3)O
• PubChem CID: 1481855
• Molecular Weight: 328.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Toluenes 1-hydroxy-4-unsubstituted benzenoids 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 - Toluene - Monocyclic benzene moiety - Azole - Pyrazole - Heteroaromatic compound - Vinylogous acid - Vinylogous amide - Ketone - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 328.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 328.121 Da
• Monoisotopic Mass: 328.121 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 475.000
• 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