2-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 255038
• Molecular Formular: C9H14F3N3O
• Molecular Mass: 237.2221696
• Monoisotopic Mass: 237.10889674
• SMILES: c1(c(n(nc1)C(C)C)N)C(C(F)(F)F)(O)C
• Canonical SMILES: CC(n1ncc(c1N)C(C(F)(F)F)(O)C)C
• InChI: InChI=1S/C9H14F3N3O/c1-5(2)15-7(13)6(4-14-15)8(3,16)9(10,11)12/h4-5,16H,13H2,1-3H3
• InChIKey: SGQRRCWCUPKHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 2-(5-amino-1-isopropylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 2-(5-amino-1-isopropyl-1H-pyrazol-4-yl)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD09971389
• PubChem SID: 164310948
• PubChem CID: 42917076

CALCULATED PROPERTIES

• Acid pKa: 10.474764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96168715
• LogD (pH = 7.4): 0.9625632
• Log P: 0.9629441
• Molar Refractivity: 64.6569 cm^3
• Polarizability: 19.347845 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%