4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-5-yl]phenol

• ChemBase ID: 116170
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(c(n(nc1)C)c1ccc(cc1)O)c1ccncc1
• Canonical SMILES: Oc1ccc(cc1)c1n(C)ncc1c1ccncc1
• InChI: InChI=1S/C15H13N3O/c1-18-15(12-2-4-13(19)5-3-12)14(10-17-18)11-6-8-16-9-7-11/h2-10,19H,1H3
• InChIKey: HHDZWAACJDAOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-5-yl]phenol
• IUPAC Traditional name: 4-[2-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenol
• Synonyms: 4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-5-yl)phenol

Database IDs

• PubChem SID: 162107027
• PubChem CID: 69162243

CALCULATED PROPERTIES

• Acid pKa: 9.801047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0693119
• LogD (pH = 7.4): 2.092283
• Log P: 2.09432
• Molar Refractivity: 84.9353 cm^3
• Polarizability: 30.58073 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.221

Product Information

• Purity: 95+%