2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridine , CAS No.956356-31-3

CAS: 956356-31-3 Cat. No.: C1053224 Molecular Weight: 258.15 PubChem CID: 3729981

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1CC2=CN=C(C=C2)Cl)C
• IUPAC Name: 2-chloro-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
• InChIKey: BRBWPBUHWRCSJS-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClN3/c1-8-5-9(2)15(14-8)7-10-3-4-11(12)13-6-10/h3-6H,7H2,1-2H3
• Isomeric SMILES: CC1=CC(=NN1CC2=CN=C(C=C2)Cl)C
• PubChem CID: 3729981
• Molecular Weight: 258.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• 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: 221.680 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.072 Da
• Monoisotopic Mass: 221.072 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• 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