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

• ChemBase ID: 239926
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-8-11(14-15-12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: VGQLKLIHKUWTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05742190
• PubChem SID: 164295836
• PubChem CID: 615420

CALCULATED PROPERTIES

• Acid pKa: 9.325084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.904149
• LogD (pH = 7.4): 2.8992088
• Log P: 2.904213
• Molar Refractivity: 66.2022 cm^3
• Polarizability: 26.121414 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%