3-[1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 115024
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H20N2O2/c1-10-5-6-14(9-11(10)2)18-13(4)15(12(3)17-18)7-8-16(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20)
• InChIKey: HNTXSCWYRJCMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13967224
• PubChem SID: 162100407
• PubChem CID: 37912497

CALCULATED PROPERTIES

• Acid pKa: 4.3615246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3009176
• LogD (pH = 7.4): 0.55848306
• Log P: 3.291112
• Molar Refractivity: 80.1519 cm^3
• Polarizability: 30.487164 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.535

Product Information

• Purity: 95+%