GRADE & PURITY ≥98%

Synonyms

MS-23993 | 5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one | ,4-Dihydro-5-(4-nitrophenyl)-2-phenyl-3H-pyrazol-3-one | AKOS040745395 | CAY10550 | 5-(4-nitrophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | DTXSID10372801 | SCHEMBL10435116 | FDAVFKZPGQEGDX-UHFFFA

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Specifications

Synonyms

MS-23993 | 5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one | , 4-Dihydro-5-(4-nitrophenyl)-2-phenyl-3H-pyrazol-3-one | AKOS040745395 | CAY10550 | 5-(4-nitrophenyl)-2-phenyl-2, 4-dihydro-3H-pyrazol-3-one | DTXSID10372801 | SCHEMBL10435116 | FDAVFKZPGQEGDX-UHFFFA

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent antiprion protein agent (IC 50 = 3 nM, PrPc accumulation). Shows radical scavenging effects (IC 50 = 90 nM, hydroxyl radicals).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192954
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192954
• Canonical Smiles: C1C(=NN(C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one
• InChIKey: FDAVFKZPGQEGDX-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O3/c19-15-10-14(11-6-8-13(9-7-11)18(20)21)16-17(15)12-4-2-1-3-5-12/h1-9H,10H2
• Isomeric SMILES: C1C(=NN(C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
• Molecular Weight: 281.27
• Reaxy-Rn: 891493
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=891493&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Pyrazolones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Pyrazolinone - Pyrazoline - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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(non-human)

ScN2a (522 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

• Solubility: Soluble in DMSO
• Molecular Weight: 281.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.08 Da
• Monoisotopic Mass: 281.08 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 444.000
• 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