3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde , CAS No.696646-80-7

CAS: 696646-80-7 Cat. No.: B1336042 Molecular Weight: 244.294 PubChem CID: 3312872

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CCCCOC1=CC=C(C=C1)C2=C(C=NN2)C=O
• IUPAC Name: 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
• InChIKey: DJGWVBUFVDQWPI-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
• Isomeric SMILES: CCCCOC1=CC=C(C=C1)C2=C(C=NN2)C=O
• PubChem CID: 3312872
• Molecular Weight: 244.294

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: Phenoxy compounds Phenol ethers Aryl-aldehydes Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ether - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 244.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 244.121 Da
• Monoisotopic Mass: 244.121 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 252.000
• 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