2-[4-(4-aminophenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 799530
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C(Cn1ncc(c1)c1ccc(cc1)N)O
• Canonical SMILES: OCCn1ncc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C11H13N3O/c12-11-3-1-9(2-4-11)10-7-13-14(8-10)5-6-15/h1-4,7-8,15H,5-6,12H2
• InChIKey: WHVULNUBZDIKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.398694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52280337
• LogD (pH = 7.4): 0.5292208
• Log P: 0.52930325
• Molar Refractivity: 71.0903 cm^3
• Polarizability: 23.45174 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%