2-[5-amino-3-(4-bromophenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 269219
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: n1n(c(cc1c1ccc(cc1)Br)N)CCO
• Canonical SMILES: OCCn1nc(cc1N)c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrN3O/c12-9-3-1-8(2-4-9)10-7-11(13)15(14-10)5-6-16/h1-4,7,16H,5-6,13H2
• InChIKey: ILSAXBMAGDRDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11645280
• PubChem SID: 164325129
• PubChem CID: 43348918

CALCULATED PROPERTIES

• Acid pKa: 15.393542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7700886
• LogD (pH = 7.4): 1.773158
• Log P: 1.7731972
• Molar Refractivity: 77.5944 cm^3
• Polarizability: 26.171255 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%