5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde , CAS No.109925-13-5

CAS: 109925-13-5 Cat. No.: C1360666 Molecular Weight: 250.68 PubChem CID: 2766854

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C1C=O)OC2=CC=C(C=C2)Cl)C
• IUPAC Name: 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
• InChIKey: IYPAPVDFYYEDPJ-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-9(13)4-6-10/h3-7H,1-2H3
• Isomeric SMILES: CC1=NN(C(=C1C=O)OC2=CC=C(C=C2)Cl)C
• PubChem CID: 2766854
• Molecular Weight: 250.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Aryl-aldehydes Aryl chlorides Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Heteroaromatic compound - Azole - Pyrazole - Vinylogous amide - Organoheterocyclic compound - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 250.680 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.051 Da
• Monoisotopic Mass: 250.051 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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