Cox2-IN-1 - ≥99% , CAS No.134729-13-8

CAS: 134729-13-8 Cat. No.: C978214 PubChem CID: 10042938

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C#N
• IUPAC Name: 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
• InChIKey: NKBRWXWNSUIHNI-UHFFFAOYSA-N
• INCHI: 1S/C17H12FN3O2S/c1-24(22,23)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C#N
• PubChem CID: 10042938

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: Benzenesulfonyl compounds Fluorobenzenes Aryl fluorides Sulfones Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfonyl - Sulfone - Carbonitrile - Nitrile - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organonitrogen compound - Organosulfur compound - 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: 341.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.063 Da
• Monoisotopic Mass: 341.063 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 581.000
• 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