Furametpyr - 100μg/mL in Acetonitrile , CAS No.123572-88-3

CAS: 123572-88-3 Cat. No.: F708497 Molecular Weight: 333.81 EC Number: 602-942-3 PubChem CID: 3083543

GRADE & PURITY 100μg/mL in Acetonitrile

Storage

Room temperature

Specifications

Specifications & Purity

100μg/mL in Acetonitrile

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C
• IUPAC Name: 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide
• InChIKey: NRTLIYOWLVMQBO-UHFFFAOYSA-N
• INCHI: 1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)
• Isomeric SMILES: CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C
• PubChem CID: 3083543
• Molecular Weight: 333.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarans
• Alternative Parents: Benzenoids Aryl chlorides Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Aryl chloride - Aryl halide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Carboximidic acid - Carboximidic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.
• External Descriptors: Amide fungicides

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: 333.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 333.124 Da
• Monoisotopic Mass: 333.124 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 473.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1