1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 244917
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(nc(cc1C)C(=O)O)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H12N4O2/c1-6-4-7(2)13-11(12-6)15-8(3)5-9(14-15)10(16)17/h4-5H,1-3H3,(H,16,17)
• InChIKey: CGTWWBOASFVOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD10002155
• PubChem SID: 164300827
• PubChem CID: 24251917

CALCULATED PROPERTIES

• Acid pKa: 3.1645408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99196637
• LogD (pH = 7.4): -2.131663
• Log P: 1.3200749
• Molar Refractivity: 62.2469 cm^3
• Polarizability: 22.651081 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%