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

• ChemBase ID: 269175
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(nn(c(c1)N)CCO)c1oc2c(c1)cccc2
• Canonical SMILES: OCCn1nc(cc1N)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H13N3O2/c14-13-8-10(15-16(13)5-6-17)12-7-9-3-1-2-4-11(9)18-12/h1-4,7-8,17H,5-6,14H2
• InChIKey: ZUOUQZIQGNMJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11547558
• PubChem SID: 164325085
• PubChem CID: 43168696

CALCULATED PROPERTIES

• Acid pKa: 15.391228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0833656
• LogD (pH = 7.4): 1.0835665
• Log P: 1.0835692
• Molar Refractivity: 78.6902 cm^3
• Polarizability: 27.847933 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%