2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 258197
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(cc1C)C)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C13H14N2O2/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)8-13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: IYGXMMGBIJLILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid
• Synonyms: [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD11839728
• PubChem SID: 164314107
• PubChem CID: 17984203

CALCULATED PROPERTIES

• Acid pKa: 4.1967764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6389099
• LogD (pH = 7.4): -1.0525864
• Log P: 1.7254152
• Molar Refractivity: 65.4685 cm^3
• Polarizability: 25.11638 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%