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

• ChemBase ID: 117663
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: n1c(cc(n1CCO)N)c1sccc1
• Canonical SMILES: OCCn1nc(cc1N)c1cccs1
• InChI: InChI=1S/C9H11N3OS/c10-9-6-7(8-2-1-5-14-8)11-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2
• InChIKey: OCWMLINANTXCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445227
• PubChem SID: 162089468
• PubChem CID: 16228635

CALCULATED PROPERTIES

• Acid pKa: 15.392283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78088325
• LogD (pH = 7.4): 0.7815837
• Log P: 0.78159267
• Molar Refractivity: 66.8615 cm^3
• Polarizability: 22.108536 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: 0.06
• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%; 95+%