1-Methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole - ≥95% , CAS No.191606-78-7

CAS: 191606-78-7 Cat. No.: M726454 Molecular Weight: 439.14 PubChem CID: 12056710

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC[Sn](CCCC)(CCCC)C1=CC(=NN1C)C(F)(F)F
• IUPAC Name: tributyl-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]stannane
• InChIKey: KZKSCFOBDCKLCL-UHFFFAOYSA-N
• INCHI: 1S/C5H4F3N2.3C4H9.Sn/c1-10-3-2-4(9-10)5(6,7)8;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3
• Isomeric SMILES: CCCC[Sn](CCCC)(CCCC)C1=CC(=NN1C)C(F)(F)F
• PubChem CID: 12056710
• Molecular Weight: 439.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Metal aryls

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Metal aryls
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Metal aryls
• Alternative Parents: Pyrazoles Heteroaromatic compounds Trialkyltins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Metal aryl - Azole - Pyrazole - Heteroaromatic compound - Trialkyltin - Organoheterocyclic compound - Azacycle - Organotin compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic post-transition metal moeity - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as metal aryls. These are organometallic compounds hat containing a metal atom substituted by on or more aryl groups.
• 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: 439.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 440.146 Da
• Monoisotopic Mass: 440.146 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 315.000
• 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

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