1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 124176
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1(c2nc(cc(n2)C)C)[nH]c(cc1=O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)n([nH]1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H10N4O3/c1-5-3-6(2)12-10(11-5)14-8(15)4-7(13-14)9(16)17/h3-4,13H,1-2H3,(H,16,17)
• InChIKey: CKLJGCAPQWFMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196007
• PubChem SID: 162218529
• PubChem CID: 45792269

CALCULATED PROPERTIES

• Acid pKa: 2.1006584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2943738
• LogD (pH = 7.4): -4.066763
• Log P: -1.5387691
• Molar Refractivity: 69.4145 cm^3
• Polarizability: 21.459333 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%