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

• ChemBase ID: 60835
• Molecular Formular: C15H13ClN4O
• Molecular Mass: 300.74292
• Monoisotopic Mass: 300.07778874
• SMILES: n1(c2nc(cc(n2)C)C)nc(cc1O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(c1)O)c1nc(C)cc(n1)C
• InChI: InChI=1S/C15H13ClN4O/c1-9-7-10(2)18-15(17-9)20-14(21)8-13(19-20)11-3-5-12(16)6-4-11/h3-8,21H,1-2H3
• InChIKey: AXZVGHASBLDTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-ol
• Synonyms: 3-(4-Chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD06776494
• PubChem SID: 162026576
• PubChem CID: 4905101

CALCULATED PROPERTIES

• Acid pKa: 6.157564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4151375
• LogD (pH = 7.4): 2.3450768
• Log P: 3.4999263
• Molar Refractivity: 81.0162 cm^3
• Polarizability: 31.89927 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