1-(4-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 123668
• Molecular Formular: C13H19Cl2N3O
• Molecular Mass: 304.21546
• Monoisotopic Mass: 303.0905176
• SMILES: n1(nc(cc1C)C)CC(c1ccc(N)cc1)O.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)C(Cn1nc(cc1C)C)O.Cl.Cl
• InChI: InChI=1S/C13H17N3O.2ClH/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11;;/h3-7,13,17H,8,14H2,1-2H3;2*1H
• InChIKey: JCPVABQWWKRPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 1-(4-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanol dihydrochloride
• Synonyms: 1-(4-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanol dihydrochloride

Database IDs

• PubChem SID: 162218021
• PubChem CID: 51051899

CALCULATED PROPERTIES

• Acid pKa: 14.070958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9751216
• LogD (pH = 7.4): 0.99696505
• Log P: 0.9972496
• Molar Refractivity: 79.9781 cm^3
• Polarizability: 25.609472 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl