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

• ChemBase ID: 113479
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(c(cn1c1ccc(cc1)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O4/c1-3-19-13(17)12-11(16)8-15(14-12)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3
• InChIKey: DEAWYDZTIUXURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• Synonyms: 4-Hydroxy-1-(4-methoxy-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 39683-26-6
• MDL Number: MFCD02361222
• PubChem SID: 162098961
• PubChem CID: 730287

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.519824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7935638
• LogD (pH = 7.4): 2.7635012
• Log P: 2.793963
• Molar Refractivity: 69.2657 cm^3
• Polarizability: 26.824806 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Partition Coefficient: 1.425

Product Information

• Purity: 95+%