1-(3,5-Dimethyl-1H-pyrazole-4-sulfonyl)piperidine - ≥95% , CAS No.91141-46-7

CAS: 91141-46-7 Cat. No.: D1055723 Molecular Weight: 243.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1)C)S(=O)(=O)N2CCCCC2
• IUPAC Name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• InChIKey: SCGLAYSDNYDXAL-UHFFFAOYSA-N
• INCHI: 1S/C10H17N3O2S/c1-8-10(9(2)12-11-8)16(14,15)13-6-4-3-5-7-13/h3-7H2,1-2H3,(H,11,12)
• Molecular Weight: 243.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Organosulfonamides Sulfonyls Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidine - Organosulfonic acid amide - Heteroaromatic compound - Sulfonyl - Azole - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazole - Azacycle - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 243.330 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.104 Da
• Monoisotopic Mass: 243.104 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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