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Furametpyr - 100μg/mL in Acetonitrile, high purity , CAS No.123572-88-3
Basic Description
Specifications & Purity
100μg/mL in Acetonitrile
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide
INCHI
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)
InChIKey
NRTLIYOWLVMQBO-UHFFFAOYSA-N
Smiles
CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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