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

• ChemBase ID: 58012
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(cc(n1)C)O)c1ncccc1
• Canonical SMILES: Cc1nn(c(c1)O)c1ccccn1
• InChI: InChI=1S/C9H9N3O/c1-7-6-9(13)12(11-7)8-4-2-3-5-10-8/h2-6,13H,1H3
• InChIKey: UYJSZZFTYQECBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02084054
• PubChem SID: 162062775
• PubChem CID: 17609477

CALCULATED PROPERTIES

• Acid pKa: 6.548009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3159149
• LogD (pH = 7.4): 0.48997763
• Log P: 1.3529453
• Molar Refractivity: 48.402 cm^3
• Polarizability: 18.21086 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false