methyl 3-(4-ethylphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 239883
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccc(cc1)CC
• InChI: InChI=1S/C13H14N2O2/c1-3-9-4-6-10(7-5-9)11-8-12(15-14-11)13(16)17-2/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: CIDCETQUURRJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364354
• PubChem SID: 164295793
• PubChem CID: 16637151

CALCULATED PROPERTIES

• Acid pKa: 8.604721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1916325
• LogD (pH = 7.4): 3.166342
• Log P: 3.1919737
• Molar Refractivity: 66.0546 cm^3
• Polarizability: 26.124195 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.744

Product Information

• Purity: 95%