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

• ChemBase ID: 37538
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1(nc(c(c1C)CNCCO)C)c1cc(ccc1)C
• Canonical SMILES: OCCNCc1c(C)nn(c1C)c1cccc(c1)C
• InChI: InChI=1S/C15H21N3O/c1-11-5-4-6-14(9-11)18-13(3)15(12(2)17-18)10-16-7-8-19/h4-6,9,16,19H,7-8,10H2,1-3H3
• InChIKey: RTVJNASUWGINQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3,5-dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethanol
• Synonyms: 2-({[3,5-Dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

Database IDs

• MDL Number: MFCD03085817
• PubChem SID: 161000845
• PubChem CID: 1713143

CALCULATED PROPERTIES

• Acid pKa: 15.601624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1209235
• LogD (pH = 7.4): 0.50308967
• Log P: 1.771664
• Molar Refractivity: 78.7424 cm^3
• Polarizability: 30.375729 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false