1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 269437
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: N1(c2nc(cc(n2)C)C)C(=O)CC(=N1)C
• Canonical SMILES: CC1=NN(C(=O)C1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H12N4O/c1-6-4-7(2)12-10(11-6)14-9(15)5-8(3)13-14/h4H,5H2,1-3H3
• InChIKey: OAPBOQRKEINXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD00458590
• PubChem SID: 164325347
• PubChem CID: 16442200

CALCULATED PROPERTIES

• Acid pKa: 13.224773
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54471594
• LogD (pH = 7.4): 0.54471594
• Log P: 0.54471666
• Molar Refractivity: 55.2858 cm^3
• Polarizability: 20.660267 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%