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

• ChemBase ID: 253528
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: n1n(c(cc1C(C)(C)C)N)CCO
• Canonical SMILES: OCCn1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C9H17N3O/c1-9(2,3)7-6-8(10)12(11-7)4-5-13/h6,13H,4-5,10H2,1-3H3
• InChIKey: WDTAULDXZVYRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445172
• PubChem SID: 164309438
• PubChem CID: 16227877

CALCULATED PROPERTIES

• Acid pKa: 15.394502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8892373
• LogD (pH = 7.4): 0.9021089
• Log P: 0.9022755
• Molar Refractivity: 63.5013 cm^3
• Polarizability: 19.784748 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%