ethyl 5-amino-3-(2-hydroxyethoxy)-1-phenyl-1H-pyrazole-4-carboxylate , CAS No.321391-76-8

CAS: 321391-76-8 Cat. No.: E981583 Molecular Weight: 291.31 PubChem CID: 2766693

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(N=C1OCCO)C2=CC=CC=C2)N
• IUPAC Name: ethyl 5-amino-3-(2-hydroxyethoxy)-1-phenylpyrazole-4-carboxylate
• InChIKey: UDCZFJPNGCIIIF-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O4/c1-2-20-14(19)11-12(15)17(10-6-4-3-5-7-10)16-13(11)21-9-8-18/h3-7,18H,2,8-9,15H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N(N=C1OCCO)C2=CC=CC=C2)N
• PubChem CID: 2766693
• Molecular Weight: 291.31

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 Alkyl aryl ethers Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Primary amine - Organic oxygen 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: 291.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 291.122 Da
• Monoisotopic Mass: 291.122 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 336.000
• 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