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

• ChemBase ID: 115023
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1C)C
• InChI: InChI=1S/C16H20N2O2/c1-10-5-7-15(11(2)9-10)18-13(4)14(12(3)17-18)6-8-16(19)20/h5,7,9H,6,8H2,1-4H3,(H,19,20)
• InChIKey: HHALMLORJKLUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13676862
• PubChem SID: 162099992
• PubChem CID: 43381584

CALCULATED PROPERTIES

• Acid pKa: 4.535453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4704218
• LogD (pH = 7.4): 0.70220107
• Log P: 3.3447948
• Molar Refractivity: 80.1519 cm^3
• Polarizability: 30.486998 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+%