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

• ChemBase ID: 115632
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C10H10N4O3/c1-5-3-8(15)13-10(12-5)14-6(2)7(4-11-14)9(16)17/h3-4H,1-2H3,(H,16,17)(H,12,13,15)
• InChIKey: SOUCIWRYGSLIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107008
• PubChem CID: 24277269

CALCULATED PROPERTIES

• Acid pKa: 3.24508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3435996
• LogD (pH = 7.4): -3.5377295
• Log P: -0.09835197
• Molar Refractivity: 71.4161 cm^3
• Polarizability: 21.543745 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.12094

Product Information

• Purity: 95+%