ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate

• ChemBase ID: 113480
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1c(c(cn1c1ccc(cc1)OCC)O)C(=O)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1cc(c(n1)C(=O)OCC)O
• InChI: InChI=1S/C14H16N2O4/c1-3-19-11-7-5-10(6-8-11)16-9-12(17)13(15-16)14(18)20-4-2/h5-9,17H,3-4H2,1-2H3
• InChIKey: LTNGQELIESBHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-ethoxyphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate
• Synonyms: 1-(4-Ethoxy-phenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 26502-58-9
• MDL Number: MFCD02361223
• PubChem SID: 162098398
• PubChem CID: 730289

CALCULATED PROPERTIES

• Acid pKa: 8.519824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1503718
• LogD (pH = 7.4): 3.120309
• Log P: 3.150771
• Molar Refractivity: 74.0143 cm^3
• Polarizability: 28.65986 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.766

Product Information

• Purity: 95+%