1-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase ID: 252569
• Molecular Formular: C12H16F3N5O
• Molecular Mass: 303.2835496
• Monoisotopic Mass: 303.13069482
• SMILES: c1(C(c2n(ccn2)C)(C(F)(F)F)O)c(n(nc1)C(C)C)N
• Canonical SMILES: Cn1ccnc1C(C(F)(F)F)(c1cnn(c1N)C(C)C)O
• InChI: InChI=1S/C12H16F3N5O/c1-7(2)20-9(16)8(6-18-20)11(21,12(13,14)15)10-17-4-5-19(10)3/h4-7,21H,16H2,1-3H3
• InChIKey: MYWVYNCSNZHVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-amino-1-isopropylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
• Synonyms: 1-(5-amino-1-isopropyl-1H-pyrazol-4-yl)-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethanol

Database IDs

• MDL Number: MFCD08518214
• PubChem SID: 164308479
• PubChem CID: 16227299

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.65762854
• Log P: 0.6746406
• Molar Refractivity: 82.0506 cm^3
• Polarizability: 25.652655 Å^3
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.928047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47709674

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.04

Product Information

• Purity: 95%