1-(3-Chlorophenyl)-3-(pyridin-3-YL)-1H-pyrazole-4-carbaldehyde - ≥95% , CAS No.618101-73-8

CAS: 618101-73-8 Cat. No.: C989244 PubChem CID: 3833440

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)N2C=C(C(=N2)C3=CN=CC=C3)C=O
• IUPAC Name: 1-(3-chlorophenyl)-3-pyridin-3-ylpyrazole-4-carbaldehyde
• InChIKey: REYFILYJILANJH-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClN3O/c16-13-4-1-5-14(7-13)19-9-12(10-20)15(18-19)11-3-2-6-17-8-11/h1-10H
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)N2C=C(C(=N2)C3=CN=CC=C3)C=O
• Alternate CAS: 618101-73-8
• PubChem CID: 3833440

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Phenylpyrazoles Chlorobenzenes Aryl-aldehydes Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 3-pyrazolylpyridine - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Heteroaromatic compound - Azole - Vinylogous amide - Pyrazole - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 283.710 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 283.051 Da
• Monoisotopic Mass: 283.051 Da
• Topological Polar Surface Area: 47.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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