Pyrametostrobin , CAS No.915410-70-7

CAS: 915410-70-7 Cat. No.: P1238825 PubChem CID: 45381137

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: CC1=C(N(N=C1C2=CC=CC=C2)C)OCC3=CC=CC=C3N(C(=O)OC)OC
• IUPAC Name: methyl N-[2-[(2,4-dimethyl-5-phenylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
• InChIKey: DWTVBEZBWMDXIY-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O4/c1-15-19(16-10-6-5-7-11-16)22-23(2)20(15)28-14-17-12-8-9-13-18(17)24(27-4)21(25)26-3/h5-13H,14H2,1-4H3
• Isomere SMILES: CC1=C(N(N=C1C2=CC=CC=C2)C)OCC3=CC=CC=C3N(C(=O)OC)OC
• Alternative CAS-Nummer: 915410-70-7
• PubChem CID: 45381137

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenylcarbamic acid esters Alkyl aryl ethers Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Phenylpyrazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbonic acid derivative - Ether - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: 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: carbamate ester - pyrazoles - aromatic ether - carbanilate fungicide - methoxycarbanilate strobilurin antifungal agent

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 381.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 381.169 Da
• Monoisotopic Mass: 381.169 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 500.000
• 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