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

• ChemBase ID: 115546
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)cc(n1)CC
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-7-4-9(16)14-11(13-7)15-6(2)8(5-12-15)10(17)18/h4-5H,3H2,1-2H3,(H,17,18)(H,13,14,16)
• InChIKey: SGOOWXQFITXWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986628
• PubChem SID: 162100841
• PubChem CID: 33677691

CALCULATED PROPERTIES

• Acid pKa: 3.2454681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8210709
• LogD (pH = 7.4): -3.015206
• Log P: 0.42417043
• Molar Refractivity: 75.9401 cm^3
• Polarizability: 23.36351 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.35406

Product Information

• Purity: 95+%