Ethyl 5-amino-1-(2-bromophenyl)-4-cyanopyrazole-3-carboxylate - ≥97% , CAS No.1150163-97-5

CAS: 1150163-97-5 Cat. No.: E179618 Molecular Weight: 335.2 PubChem CID: 46739211

GRADE & PURITY ≥97%

Synonyms

1H-Pyrazole-3-carboxylic acid, 5-amino-1-(2-bromophenyl)-4-cyano-, ethyl ester | AWB16397 | ETHYL 5-AMINO-1-(2-BROMOPHENYL)-4-CYANOPYRAZOLE-3-CARBOXYLATE | Ethyl 5-amino-1-(2-bromophenyl)-4-cyano-1H-pyrazole-3-carboxylate | AKOS015854795 | BS-19365 | Ethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrazole-3-carboxylic acid, 5-amino-1-(2-bromophenyl)-4-cyano-, ethyl ester | AWB16397 | ETHYL 5-AMINO-1-(2-BROMOPHENYL)-4-CYANOPYRAZOLE-3-CARBOXYLATE | Ethyl 5-amino-1-(2-bromophenyl)-4-cyano-1H-pyrazole-3-carboxylate | AKOS015854795 | BS-19365 | Ethy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC=CC=C2Br
• IUPAC Name: ethyl 5-amino-1-(2-bromophenyl)-4-cyanopyrazole-3-carboxylate
• InChIKey: ZZNNLYKYVWSFEK-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrN4O2/c1-2-20-13(19)11-8(7-15)12(16)18(17-11)10-6-4-3-5-9(10)14/h3-6H,2,16H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC=CC=C2Br
• PubChem CID: 46739211
• Molecular Weight: 335.2

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 Bromobenzenes Aryl bromides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Nitriles Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organohalogen compound - Organobromide - Organonitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 335.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 334.007 Da
• Monoisotopic Mass: 334.007 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