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

• ChemBase ID: 255985
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1n(c(cc1c1cc(OC)ccc1)N)CCO
• Canonical SMILES: OCCn1nc(cc1N)c1cccc(c1)OC
• InChI: InChI=1S/C12H15N3O2/c1-17-10-4-2-3-9(7-10)11-8-12(13)15(14-11)5-6-16/h2-4,7-8,16H,5-6,13H2,1H3
• InChIKey: XXAJQYWJGFBXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445039
• PubChem SID: 164311895
• PubChem CID: 16228461

CALCULATED PROPERTIES

• Acid pKa: 15.39344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8439805
• LogD (pH = 7.4): 0.84673804
• Log P: 0.8467733
• Molar Refractivity: 76.4348 cm^3
• Polarizability: 25.954739 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%