3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 115515
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(n2nc(c(c2C)CCC(=O)O)C)[nH]c(=O)cc(n1)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)
• InChIKey: RVWRVGMQONRECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD11986595
• PubChem SID: 162100328
• PubChem CID: 33677610

CALCULATED PROPERTIES

• Acid pKa: 3.913372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2125148
• LogD (pH = 7.4): -2.7883718
• Log P: 0.012808409
• Molar Refractivity: 84.66 cm^3
• Polarizability: 26.951778 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.31306

Product Information

• Purity: 95+%