Tyclopyrazoflor , CAS No.1477919-27-9

CAS: 1477919-27-9 Cat. No.: T1283355 EC番号: 884-844-2 PubChem CID: 86700627

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

CCN(C1=CN(N=C1Cl)C2=CN=CC=C2)C(=O)CCSCCC(F)(F)F

IUPAC Name

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

InChIKey

DBHVHTPMRCXCIY-UHFFFAOYSA-N

INCHI

1S/C16H18ClF3N4OS/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3

異性体SMILES

CCN(C1=CN(N=C1Cl)C2=CN=CC=C2)C(=O)CCSCCC(F)(F)F

代替CAS番号

1477919-27-9

PubChem CID

86700627

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Aryl chlorides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyrazolylpyridine - Aryl chloride - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Dialkylthioether - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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

化学的性質と物理的性質

• 分子量: 406.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 406.084 Da
• Monoisotopic Mass: 406.084 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 458.000
• 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