{1-[(4-bromophenyl)methyl]-1H-pyrazol-4-yl}methanol

• ChemBase ID: 272583
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1(ncc(c1)CO)Cc1ccc(Br)cc1
• Canonical SMILES: OCc1cnn(c1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrN2O/c12-11-3-1-9(2-4-11)6-14-7-10(8-15)5-13-14/h1-5,7,15H,6,8H2
• InChIKey: JPIBRLGJCCMNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-bromophenyl)methyl]-1H-pyrazol-4-yl}methanol
• IUPAC Traditional name: {1-[(4-bromophenyl)methyl]pyrazol-4-yl}methanol
• Synonyms: {1-[(4-bromophenyl)methyl]-1H-pyrazol-4-yl}methanol

Database IDs

• MDL Number: MFCD16862195
• PubChem SID: 164328493
• PubChem CID: 50990667

CALCULATED PROPERTIES

• Acid pKa: 14.609861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1269262
• LogD (pH = 7.4): 2.126981
• Log P: 2.1269817
• Molar Refractivity: 74.0127 cm^3
• Polarizability: 23.740158 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%