3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 11536
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
• InChIKey: MWQSXCADNTVCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-propionic acid; 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• CAS Number: 381697-36-5
• MDL Number: MFCD02975825
• PubChem SID: 160974843
• PubChem CID: 783981

CALCULATED PROPERTIES

• Acid pKa: 4.447603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3578818
• LogD (pH = 7.4): -0.39944777
• Log P: 2.291746
• Molar Refractivity: 70.0695 cm^3
• Polarizability: 26.959854 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Partition Coefficient: 1.904
• Hydrophobicity(logP): 2.165

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%