3-(4-bromophenyl)-1H-pyrazol-5-ol

• ChemBase ID: 312071
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1c(n[nH]c1O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(c1)O
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,(H2,11,12,13)
• InChIKey: NIEUMLZXCZNYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-(4-bromophenyl)-2H-pyrazol-3-ol
• Synonyms: 3-(4-bromophenyl)-1H-pyrazol-5-ol

Database IDs

• CAS Number: 367928-57-2
• MDL Number: MFCD02648137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.133767
• LogD (pH = 7.4): 1.2836089
• Log P: 2.8649838
• Molar Refractivity: 53.3666 cm^3
• Polarizability: 21.426771 Å^3
• Polar Surface Area: 48.91 Å^2