(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone - ≥98% , CAS No.68287-72-9

CAS: 68287-72-9 Cat. No.: B472584 Molecular Weight: 343.17 EC Number: 623-143-6

GRADE & PURITY ≥98%

Synonyms

(5-bromo-2-hydroxyphenyl)(1-phenyl-1h-pyrazol-4-yl)methanone | MFCD02093263 | (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone, 98% | SMR001224339 | MLS001359928 | DTXSID80350954 | HMS3062O13 | AKOS000275928 | SCHEMBL1993758 | (5-bromo-2-hydrox

Storage

Room temperature

Overview

Description

(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone has been identified as one of the major compound present in the methanolic extract ofRhizophora apiculataby LC/MS analysis.

Specifications

Synonyms

(5-bromo-2-hydroxyphenyl)(1-phenyl-1h-pyrazol-4-yl)methanone | MFCD02093263 | (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone, 98% | SMR001224339 | MLS001359928 | DTXSID80350954 | HMS3062O13 | AKOS000275928 | SCHEMBL1993758 | (5-bromo-2-hydrox

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C=CC(=C3)Br)O
• IUPAC Name: (5-bromo-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanone
• InChIKey: MPZOVJOEZZCBKJ-UHFFFAOYSA-N
• INCHI: 1S/C16H11BrN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H
• Isomeric SMILES: C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C=CC(=C3)Br)O
• WGK Germany: 3
• Molecular Weight: 343.17
• Reaxy-Rn: 889307
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=889307&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 P-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous amides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoylpyrazole - Aryl-phenylketone - Phenylpyrazole - 4-halophenol - 4-bromophenol - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Vinylogous amide - Pyrazole - Heteroaromatic compound - Azole - Ketone - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 343.170 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 342 Da
• Monoisotopic Mass: 342 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 373.000
• 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