Pyraclonil - Moligand™, ≥97% , CAS No.158353-15-2

CAS: 158353-15-2 Cat. No.: P726102 Molecular Weight: 314.77 EC Number: 805-557-0 PubChem CID: 11563984

GRADE & PURITY Moligand™, ≥97%

Synonyms

1-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-1H-pyrazole-4-carbonitrile | Pyrazogyl | 1-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile | pyraclonl |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Pyraclonil is a proporphyrinogen oxidase (PPO) inhibitor. Pyraclonil is a herbicide agent and is highly effective in controlling the susceptible (S) and multiple-herbicide-resistant (MHR) E. indica populations. Pyraclonil is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Synonyms

1-(3-Chloro-4, 5, 6, 7-tetrahydropyrazolo[1, 5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-1H-pyrazole-4-carbonitrile | Pyrazogyl | 1-(3-Chloro-4, 5, 6, 7-tetrahydropyrazolo[1, 5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile | pyraclonl |

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N
• IUPAC Name: 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile
• InChIKey: IHHMUBRVTJMLQO-UHFFFAOYSA-N
• INCHI: 1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3
• Isomeric SMILES: CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N
• Alternate CAS: 158353-15-2
• PubChem CID: 11563984
• Molecular Weight: 314.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aryl chlorides Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Acetylides Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dialkylarylamine - Aryl chloride - Aryl halide - Azole - Pyrazole - Heteroaromatic compound - Organoheterocyclic compound - Nitrile - Carbonitrile - Azacycle - Acetylide - Organopnictogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• External Descriptors: Nitrile herbicides

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

• Sensitivity: Moisture sensitive
• Molecular Weight: 314.770 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 314.105 Da
• Monoisotopic Mass: 314.105 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 507.000
• 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