(5-Bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone , CAS No.361480-29-7

CAS: 361480-29-7 Cat. No.: B956387 Molecular Weight: 431.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=C(O3)Br)C4=CC=CS4
• IUPAC Name: (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
• InChIKey: VXWVOGVDWGIQCK-UHFFFAOYSA-N
• INCHI: 1S/C19H15BrN2O3S/c1-24-13-6-4-12(5-7-13)15-11-14(17-3-2-10-26-17)21-22(15)19(23)16-8-9-18(20)25-16/h2-10,15H,11H2,1H3
• Molecular Weight: 431.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Furoic acid and derivatives Methoxybenzenes Alkyl aryl ethers Aryl bromides Thiophenes Pyrazolines Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Furan - Pyrazoline - Thiophene - Heteroaromatic compound - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 431.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 429.999 Da
• Monoisotopic Mass: 429.999 Da
• Topological Polar Surface Area: 83.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 553.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1