2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 234114
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1n(c(cc1c1ccccc1)N)CCO
• Canonical SMILES: OCCn1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2
• InChIKey: VWHSJZHUWWEFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-amino-3-phenylpyrazol-1-yl)ethanol
• Synonyms: 2-(5-amino-3-phenyl-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 14085-42-8
• MDL Number: MFCD05263730
• PubChem SID: 164290024
• PubChem CID: 2119463

CALCULATED PROPERTIES

• Acid pKa: 15.393551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0012938
• LogD (pH = 7.4): 1.0044048
• Log P: 1.0044446
• Molar Refractivity: 69.9716 cm^3
• Polarizability: 23.44886 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%; 95+%