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

• ChemBase ID: 255942
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(cc(n1CCO)N)c1c(C)cccc1
• Canonical SMILES: OCCn1nc(cc1N)c1ccccc1C
• InChI: InChI=1S/C12H15N3O/c1-9-4-2-3-5-10(9)11-8-12(13)15(14-11)6-7-16/h2-5,8,16H,6-7,13H2,1H3
• InChIKey: LBEMQCUNQVODFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445108
• PubChem SID: 164311852
• PubChem CID: 16228528

CALCULATED PROPERTIES

• Acid pKa: 15.39355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5146667
• LogD (pH = 7.4): 1.5178256
• Log P: 1.517866
• Molar Refractivity: 75.0128 cm^3
• Polarizability: 25.214594 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%