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

• ChemBase ID: 283226
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(c2nc(cc(n2)C)C)nc(c(c1)C(=O)O)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H12N4O2/c1-6-4-7(2)13-11(12-6)15-5-9(10(16)17)8(3)14-15/h4-5H,1-3H3,(H,16,17)
• InChIKey: ZXVREUYBIVNCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180139
• PubChem SID: 180668757
• PubChem CID: 43141271

CALCULATED PROPERTIES

• Acid pKa: 3.2113397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.419086
• LogD (pH = 7.4): -2.5808475
• Log P: 0.8660334
• Molar Refractivity: 62.0607 cm^3
• Polarizability: 22.644257 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 - 289°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%