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

• ChemBase ID: 124177
• Molecular Formular: C12H14N4O4
• Molecular Mass: 278.26396
• Monoisotopic Mass: 278.10150495
• SMILES: n1(c2nc(cc(n2)C)C)c(=O)c(c([nH]1)C(=O)O)CCO
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C12H14N4O4/c1-6-5-7(2)14-12(13-6)16-10(18)8(3-4-17)9(15-16)11(19)20/h5,15,17H,3-4H2,1-2H3,(H,19,20)
• InChIKey: ONRRAUZLIKBFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196008
• PubChem SID: 162218530
• PubChem CID: 45588610

CALCULATED PROPERTIES

• Acid pKa: 2.2119122
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7888527
• LogD (pH = 7.4): -4.55147
• Log P: -2.099781
• Molar Refractivity: 80.3013 cm^3
• Polarizability: 25.783606 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.486

Product Information

• Purity: 95%