2-{4-[(4-aminophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol hydrochloride

• ChemBase ID: 121036
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: c1(c(n(nc1C)CCO)C)Cc1ccc(N)cc1.Cl
• Canonical SMILES: OCCn1nc(c(c1C)Cc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C14H19N3O.ClH/c1-10-14(11(2)17(16-10)7-8-18)9-12-3-5-13(15)6-4-12;/h3-6,18H,7-9,15H2,1-2H3;1H
• InChIKey: ICPRPVVPQBPBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-aminophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-{4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl}ethanol hydrochloride
• Synonyms: 2-(4-(4-aminobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl)ethanol hydrochloride

Database IDs

• PubChem SID: 162215389
• PubChem CID: 71308037

CALCULATED PROPERTIES

• Acid pKa: 15.401938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2767775
• LogD (pH = 7.4): 1.3044401
• Log P: 1.3048034
• Molar Refractivity: 85.4325 cm^3
• Polarizability: 27.376389 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl