ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121448
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: SDGZPPOLTPVBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(4-methoxyphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD04170369
• PubChem SID: 162215801
• PubChem CID: 589142

CALCULATED PROPERTIES

• Acid pKa: 8.623628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.432793
• LogD (pH = 7.4): 2.4085488
• Log P: 2.4331203
• Molar Refractivity: 67.6242 cm^3
• Polarizability: 26.869143 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%