Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

CAS: 89193-16-8

Ref. 3D-FE23021

Product Information

• Name: Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
• Synonyms: 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl esterEthyl 5-methyl-1-phenylpyrazole-4-carboxylateNSC 85879

Description

Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate (EMPC) is an organic compound that belongs to the class of 1,2,3,4-tetrahydroquinolines. It crystallizes in the form of a dimorphous mixture with acetoacetate. EMPC has been shown to interact with molecular orbitals and cell parameters by means of functional theory. Crystals x-ray diffraction analysis revealed that EMPC is a molecule with a planar structure. Single crystal x-ray diffraction and elemental analysis data confirmed the presence of a methyl group on the nitrogen atom at position 3 in EMPC. The electronic structure was elucidated by theoretical calculations using density functional theory.

• Brand: Biosynth

Chemical properties

• Molecular weight: 230.26 g/mol
• Formula: C₁₃H₁₄N₂O₂
• Purity: Min. 95%
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChI key: InChIKey=XYIOIOHRWLZCDM-UHFFFAOYSA-N
• SMILES: CCOC(=O)c1cnn(-c2ccccc2)c1C