3-(4-ethylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114070
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n(nc(c1)c1ccc(cc1)CC)C)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-3-9-4-6-10(7-5-9)11-8-12(13(16)17)15(2)14-11/h4-8H,3H2,1-2H3,(H,16,17)
• InChIKey: QDZHHSUPZFHQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-ethylphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(4-ethylphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652627
• PubChem SID: 162099117
• PubChem CID: 33675870

CALCULATED PROPERTIES

• Acid pKa: 3.2777832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76014054
• LogD (pH = 7.4): -0.46216658
• Log P: 2.9697556
• Molar Refractivity: 76.5015 cm^3
• Polarizability: 25.78411 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.252

Product Information

• Purity: 95+%