1-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-ium-2-olate

• ChemBase ID: 81521
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [n+]1(c(cc(n1O)c1ccccc1)C)[O-]
• Canonical SMILES: [O-][n+]1c(C)cc(n1O)c1ccccc1
• InChI: InChI=1S/C10H10N2O2/c1-8-7-10(12(14)11(8)13)9-5-3-2-4-6-9/h2-7,14H,1H3
• InChIKey: GKNNWFXGYQZILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-ium-2-olate
• IUPAC Traditional name: 2-hydroxy-5-methyl-3-phenylpyrazol-1-ium-1-olate
• Synonyms: 1-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-ium-2-olate

Database IDs

• CAS Number: 136229-96-4
• MDL Number: MFCD00830115
• PubChem SID: 162068640
• PubChem CID: 2777414

CALCULATED PROPERTIES

• Acid pKa: 5.6413503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8392248
• LogD (pH = 7.4): 1.425544
• Log P: 3.0736
• Molar Refractivity: 73.781 cm^3
• Polarizability: 20.91787 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true