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Ethyl 5-amino-4-cyano-1-(3-iodophenyl)pyrazole-3-carboxylate - 96%, high purity , CAS No.1150164-66-1
Basic Description
Synonyms
Ethyl 5-amino-4-cyano-1-(3-iodophenyl)-1H-pyrazole-3-carboxylate | A894022 | 1150164-66-1 | ETHYL5-AMINO-4-CYANO-1-(3-IODOPHENYL)PYRAZOLE-3-CARBOXYLATE | ETHYL 5-AMINO-4-CYANO-1-(3-IODOPHENYL)PYRAZOLE-3-CARBOXYLATE | DTXSID50674952 | AKOS015854698
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrazole carboxylic acids and derivatives Iodobenzenes Aryl iodides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Primary amine - Organohalogen compound - Organoiodide - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
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
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.
Names and Identifiers
IUPAC Name
ethyl 5-amino-4-cyano-1-(3-iodophenyl)pyrazole-3-carboxylate
INCHI
InChI=1S/C13H11IN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-4-8(14)6-9/h3-6H,2,16H2,1H3
InChIKey
SWSBKUAZDUMVBE-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC(=CC=C2)I
Isomeric SMILES
CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC(=CC=C2)I
PubChem CID
46739342
Molecular Weight
382.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
382.160 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
381.993 Da
Monoisotopic Mass
381.993 Da
Topological Polar Surface Area
93.900 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
410.000
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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