2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 265145
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1n(cc(c1)N)CCO
• Canonical SMILES: Nc1cn(nc1)CCO
• InChI: InChI=1S/C5H9N3O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2,6H2
• InChIKey: AXQLNAAVMSWBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)ethanol
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)ethan-1-ol; 2-(4-Amino-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 948571-47-9
• MDL Number: MFCD11147853
• PubChem SID: 164321055
• PubChem CID: 28492267

CALCULATED PROPERTIES

• Acid pKa: 15.404365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1179594
• LogD (pH = 7.4): -1.1179225
• Log P: -1.1179221
• Molar Refractivity: 45.9541 cm^3
• Polarizability: 12.535356 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.22

Product Information

• Purity: 95%; 95+%