3-(1H-pyrazol-4-yl)phenol

• ChemBase ID: 113947
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(c2cc(O)ccc2)c[nH]nc1
• Canonical SMILES: Oc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H8N2O/c12-9-3-1-2-7(4-9)8-5-10-11-6-8/h1-6,12H,(H,10,11)
• InChIKey: PSYYOXSEZAFDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)phenol
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)phenol
• Synonyms: 3-(1H-pyrazol-4-yl)phenol

Database IDs

• MDL Number: MFCD16547637
• PubChem SID: 162099004
• PubChem CID: 47003106

CALCULATED PROPERTIES

• Acid pKa: 9.735582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6209824
• LogD (pH = 7.4): 1.6191001
• Log P: 1.6210898
• Molar Refractivity: 46.8625 cm^3
• Polarizability: 18.70992 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Partition Coefficient: 2.189
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%; 95+%