2-[5-(4-bromophenyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 310795
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)Br)c1c(O)cccc1
• Canonical SMILES: Brc1ccc(cc1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H11BrN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-9,19H,(H,17,18)
• InChIKey: JKSLJMHPVLYRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 416877-45-7
• MDL Number: MFCD20502978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3427296
• LogD (pH = 7.4): 4.3338337
• Log P: 4.3429193
• Molar Refractivity: 79.127 cm^3
• Polarizability: 32.273647 Å^3
• Polar Surface Area: 48.91 Å^2