1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115635
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)c(c(n1)C)C
• Canonical SMILES: OC(=O)c1cnn(c1C)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C11H12N4O3/c1-5-6(2)13-11(14-9(5)16)15-7(3)8(4-12-15)10(17)18/h4H,1-3H3,(H,17,18)(H,13,14,16)
• InChIKey: SVWPWYBYZOQLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162106976
• PubChem CID: 52903988

CALCULATED PROPERTIES

• Acid pKa: 3.244813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9480538
• LogD (pH = 7.4): -3.142195
• Log P: 0.29719853
• Molar Refractivity: 75.7732 cm^3
• Polarizability: 23.36351 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.13606

Product Information

• Purity: 95+%