3-phenyl-1-(pyridin-2-yl)-1H-pyrazol-5-ol

• ChemBase ID: 58013
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: n1(nc(cc1O)c1ccccc1)c1ncccc1
• Canonical SMILES: Oc1cc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-10,18H
• InChIKey: GHSRLQHTSTVQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(pyridin-2-yl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-phenyl-2-(pyridin-2-yl)pyrazol-3-ol
• Synonyms: 3-Phenyl-1-pyridin-2-yl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD13248764
• PubChem SID: 162062776
• PubChem CID: 17609478

CALCULATED PROPERTIES

• Acid pKa: 6.325381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1951382
• LogD (pH = 7.4): 2.2219508
• Log P: 3.2546508
• Molar Refractivity: 68.5747 cm^3
• Polarizability: 27.418291 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false