4-Bromo-2-(5-pyridin-3-YL-4,5-dihydro-1H-pyrazol-3-YL)phenol - ≥95% , CAS No.370074-36-5

CAS: 370074-36-5 Cat. No.: B1049621 Molecular Weight: 318.170

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(NN=C1C2=C(C=CC(=C2)Br)O)C3=CN=CC=C3
• IUPAC Name: 4-bromo-2-(5-pyridin-3-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol
• InChIKey: HBUPYBHSCCVWQN-UHFFFAOYSA-N
• INCHI: 1S/C14H12BrN3O/c15-10-3-4-14(19)11(6-10)13-7-12(17-18-13)9-2-1-5-16-8-9/h1-6,8,12,17,19H,7H2
• Molecular Weight: 318.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Aryl bromides Pyrazolines Heteroaromatic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Bromobenzene - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrazoline - Azacycle - Organoheterocyclic compound - Hydrazone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the 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: 318.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 317.016 Da
• Monoisotopic Mass: 317.016 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1