5-[(4-bromophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile , CAS No.321998-64-5

CAS: 321998-64-5 Cat. No.: B1265228 Molecular Weight: 370.28 PubChem CID: 1486789

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)C2=CC=CC=C2)C#N)SC3=CC=C(C=C3)Br
• IUPAC Name: 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
• InChIKey: LMLJJAQLXHUVIU-UHFFFAOYSA-N
• INCHI: 1S/C17H12BrN3S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,1H3
• Isomeric SMILES: CN1C(=C(C(=N1)C2=CC=CC=C2)C#N)SC3=CC=C(C=C3)Br
• PubChem CID: 1486789
• Molecular Weight: 370.28

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: Diarylthioethers Thiophenol ethers Bromobenzenes Aryl bromides Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Phenylpyrazole - Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Sulfenyl compound - Carbonitrile - Nitrile - Thioether - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organosulfur 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: 370.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 368.994 Da
• Monoisotopic Mass: 368.994 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 409.000
• 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