Fenpyrazamine - ≥95% , CAS No.473798-59-3

CAS: 473798-59-3 Cat. No.: F1039226 Peso molecular: 331.43 Número EC: 639-799-1 PubChem CID: 11493665

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N
• IUPAC Name: S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
• InChIKey: UTOHZQYBSYOOGC-UHFFFAOYSA-N
• INCHI: 1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3
• Isómeros SMILES: CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N
• PubChem CID: 11493665
• Peso molecular: 331.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Toluenes Pyrazolones Vinylogous amides Heteroaromatic compounds Organic carbonic acids and derivatives Lactams Allyl sulfur compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Toluene - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Vinylogous amide - Heteroaromatic compound - Allyl sulfur compound - Carbonic acid derivative - Lactam - Azacycle - Sulfenyl compound - Amine - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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: thioester - primary amino compound - pyrazolone

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

Propiedades químicas y físicas

• Peso molecular: 331.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 331.135 Da
• Monoisotopic Mass: 331.135 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• 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