ethyl 3-methyl-5-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 810736
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: [nH]1nc(c(c1c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n[nH]c1c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9(2)14-15-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: NIVCIGONLNLBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-5-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-5-phenyl-1H-pyrazole-4-carboxylate
• Synonyms: 3-METHYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 76923-16-5

CALCULATED PROPERTIES

• Acid pKa: 8.977592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3360085
• LogD (pH = 7.4): 2.3252528
• Log P: 2.3363113
• Molar Refractivity: 66.1245 cm^3
• Polarizability: 26.118479 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%