2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 255332
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(c2nc(cc(n2)C)C)nc(c(c1C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H16N4O2/c1-7-5-8(2)15-13(14-7)17-10(4)11(6-12(18)19)9(3)16-17/h5H,6H2,1-4H3,(H,18,19)
• InChIKey: QOIUFWBNBTVFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: [1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09049166
• PubChem SID: 164311242
• PubChem CID: 16776719

CALCULATED PROPERTIES

• Polarizability: 26.243517 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.985904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50278723
• LogD (pH = 7.4): -2.1357377
• Log P: 0.88204896
• Molar Refractivity: 71.2618 cm^3

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%