ethyl 1-(4-methoxyphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylate - ≥95% , CAS No.338959-54-9

CAS: 338959-54-9 Cat. No.: E942271 Molecular Weight: 288.340 EC Number: 958-991-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)OC)C(C)C
• IUPAC Name: ethyl 1-(4-methoxyphenyl)-5-propan-2-ylpyrazole-4-carboxylate
• InChIKey: DELYOEJMPWXGKL-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O3/c1-5-21-16(19)14-10-17-18(15(14)11(2)3)12-6-8-13(20-4)9-7-12/h6-11H,5H2,1-4H3
• Molecular Weight: 288.340

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: Methoxyanilines Pyrazole carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - 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: 288.340 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 288.147 Da
• Monoisotopic Mass: 288.147 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 340.000
• 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