4-bromo-1-ethyl-3-(4-nitrophenyl)pyrazole - ≥97% , CAS No.942920-12-9

CAS: 942920-12-9 Cat. No.: B683215 PubChem CID: 68997142

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN1C=C(C(=N1)C2=CC=C(C=C2)[N+](=O)[O-])Br
• IUPAC Name: 4-bromo-1-ethyl-3-(4-nitrophenyl)pyrazole
• InChIKey: FVDDHDMMSRVABH-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrN3O2/c1-2-14-7-10(12)11(13-14)8-3-5-9(6-4-8)15(16)17/h3-7H,2H2,1H3
• Isomeric SMILES: CCN1C=C(C(=N1)C2=CC=C(C=C2)[N+](=O)[O-])Br
• Alternate CAS: 942920-12-9
• PubChem CID: 68997142

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Phenylpyrazoles Nitroaromatic compounds Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Hydrazones Bromoalkenes Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aromatic amine - Phenylpyrazole - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Organic nitro compound - Tertiary aliphatic amine - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl bromide - Hydrazone - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 296.120 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 294.996 Da
• Monoisotopic Mass: 294.996 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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