Pyriprole - ≥98% , CAS No.394730-71-3

CAS: 394730-71-3 Cat. No.: P1054268 Molecular Weight: 494.3 EC Number: 881-741-4 PubChem CID: 12056859

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
• InChIKey: MWMQNVGAHVXSPE-UHFFFAOYSA-N
• INCHI: 1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
• Isomeric SMILES: C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F
• Alternate CAS: 394730-71-3
• PubChem CID: 12056859
• MeSH Entry Terms: pyriprole
• Molecular Weight: 494.3

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: Trifluoromethylbenzenes Dichlorobenzenes 2-pyridylmethylamines Secondary alkylarylamines Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - 1,3-dichlorobenzene - 2-pyridylmethylamine - Aryl thioether - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Sulfenyl compound - Thioether - Secondary amine - Azacycle - Carbonitrile - Nitrile - Hydrocarbon derivative - Organohalogen compound - Organochloride - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Organofluoride - Organonitrogen compound - Amine - Organosulfur compound - Organopnictogen 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: pyrazoles - ring assembly

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: 494.300 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 492.995 Da
• Monoisotopic Mass: 492.995 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 639.000
• 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