2-(4-amino-1H-pyrazol-1-yl)-1-(2,2-dimethylmorpholin-4-yl)ethan-1-one

• ChemBase ID: 279275
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: n1(ncc(c1)N)CC(=O)N1CC(OCC1)(C)C
• Canonical SMILES: Nc1cnn(c1)CC(=O)N1CCOC(C1)(C)C
• InChI: InChI=1S/C11H18N4O2/c1-11(2)8-14(3-4-17-11)10(16)7-15-6-9(12)5-13-15/h5-6H,3-4,7-8,12H2,1-2H3
• InChIKey: DPUMYMFDAXFQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-1-(2,2-dimethylmorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-1-(2,2-dimethylmorpholin-4-yl)ethanone
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-1-(2,2-dimethylmorpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12080620
• PubChem SID: 164335185
• PubChem CID: 43592327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8308085
• LogD (pH = 7.4): -0.8307764
• Log P: -0.83077604
• Molar Refractivity: 75.4935 cm^3
• Polarizability: 24.22388 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%