4-{1-[(1H-pyrazol-4-yl)amino]ethyl}phenol hydrochloride

• ChemBase ID: 282626
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: c1(NC(c2ccc(cc2)O)C)c[nH]nc1.Cl
• Canonical SMILES: Oc1ccc(cc1)C(Nc1c[nH]nc1)C.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-8(14-10-6-12-13-7-10)9-2-4-11(15)5-3-9;/h2-8,14-15H,1H3,(H,12,13);1H
• InChIKey: QSCQJDIBWDRFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1H-pyrazol-4-yl)amino]ethyl}phenol hydrochloride
• IUPAC Traditional name: 4-[1-(1H-pyrazol-4-ylamino)ethyl]phenol hydrochloride
• Synonyms: 4-[1-(1H-pyrazol-4-ylamino)ethyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD20441635
• PubChem SID: 180668157
• PubChem CID: 54595448

CALCULATED PROPERTIES

• Acid pKa: 9.485771
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5875932
• LogD (pH = 7.4): 1.5841607
• Log P: 1.5876907
• Molar Refractivity: 60.9515 cm^3
• Polarizability: 22.148651 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%