2-[5-amino-3-(4-propylphenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 259817
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1n(c(cc1c1ccc(cc1)CCC)N)CCO
• Canonical SMILES: CCCc1ccc(cc1)c1nn(c(c1)N)CCO
• InChI: InChI=1S/C14H19N3O/c1-2-3-11-4-6-12(7-5-11)13-10-14(15)17(16-13)8-9-18/h4-7,10,18H,2-3,8-9,15H2,1H3
• InChIKey: APLCAUAGRCHQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-3-(4-propylphenyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-amino-3-(4-propylphenyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[5-amino-3-(4-propylphenyl)-1H-pyrazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD08444906
• PubChem SID: 164315727
• PubChem CID: 16228338

CALCULATED PROPERTIES

• Acid pKa: 15.393609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4036121
• LogD (pH = 7.4): 2.4069605
• Log P: 2.4070034
• Molar Refractivity: 84.2148 cm^3
• Polarizability: 28.90392 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%