4-(3,5-Dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide - ≥95% , CAS No.882218-89-5

CAS: 882218-89-5 Cat. No.: D935070 Molecular Weight: 296.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-])C
• IUPAC Name: 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide
• InChIKey: GGDDDOAXRPZXTE-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
• Molecular Weight: 296.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic nitro compound - C-nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organosulfur compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 296.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 296.058 Da
• Monoisotopic Mass: 296.058 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 472.000
• 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