Ethyl 5-Amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate - ≥97% , CAS No.83279-66-7

CAS: 83279-66-7 Cat. No.: E358486 Molecular Weight: 300.15

GRADE & PURITY ≥97%

Synonyms

ethyl 5-amino-1-(2,4-dichlorophenyl)pyrazole-4-carboxylate | FT-0680391 | A864279 | DTXSID5073668 | Ethyl 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate | J-521084 | Ethyl5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate | 1H-Pyrazole-4-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 5-amino-1-(2, 4-dichlorophenyl)pyrazole-4-carboxylate | FT-0680391 | A864279 | DTXSID5073668 | Ethyl 5-amino-1-(2, 4-dichlorophenyl)-1H-pyrazole-4-carboxylate | J-521084 | Ethyl5-amino-1-(2, 4-dichlorophenyl)-1H-pyrazole-4-carboxylate | 1H-Pyrazole-4-c

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188279
• Canonical Smiles: CCOC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)Cl)Cl)N
• IUPAC Name: ethyl 5-amino-1-(2,4-dichlorophenyl)pyrazole-4-carboxylate
• InChIKey: XOBRIYKLMQJCBQ-UHFFFAOYSA-N
• INCHI: 1S/C12H11Cl2N3O2/c1-2-19-12(18)8-6-16-17(11(8)15)10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)Cl)Cl)N
• Molecular Weight: 300.15
• Reaxy-Rn: 7934506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7934506&ln=

Taxonomic Classification

Taxonomy Tree

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

• 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 Dichlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 175-178°
• Molecular Weight: 300.140 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 299.023 Da
• Monoisotopic Mass: 299.023 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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