1-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 60834
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(c(c(n1)C)CC)O)c1nc(cc(n1)C)C
• Canonical SMILES: CCc1c(C)nn(c1O)c1nc(C)cc(n1)C
• InChI: InChI=1S/C12H16N4O/c1-5-10-9(4)15-16(11(10)17)12-13-7(2)6-8(3)14-12/h6,17H,5H2,1-4H3
• InChIKey: VHICEXQLBAPPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-5-methylpyrazol-3-ol
• Synonyms: 1-(4,6-Dimethylpyrimidin-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD08133064
• PubChem SID: 162026575
• PubChem CID: 16421705

CALCULATED PROPERTIES

• Acid pKa: 7.46067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9472612
• LogD (pH = 7.4): 1.6855212
• Log P: 1.9521662
• Molar Refractivity: 65.6809 cm^3
• Polarizability: 24.467388 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false