2-(3,5-dimethyl-1H-pyrazol-4-yl)phenol

• ChemBase ID: 310667
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c([nH]nc1C)C)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H12N2O/c1-7-11(8(2)13-12-7)9-5-3-4-6-10(9)14/h3-6,14H,1-2H3,(H,12,13)
• InChIKey: DVDUHUNOCIILFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)phenol
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)phenol
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)phenol

Database IDs

• CAS Number: 300573-47-1
• MDL Number: MFCD00562741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9498708
• LogD (pH = 7.4): 1.9477428
• Log P: 1.9520214
• Molar Refractivity: 56.6037 cm^3
• Polarizability: 22.240267 Å^3
• Polar Surface Area: 48.91 Å^2