2-(4-amino-1H-pyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one

• ChemBase ID: 279484
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: N1(C(=O)Cn2ncc(c2)N)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)Cn1ncc(c1)N
• InChI: InChI=1S/C11H18N4O2/c1-8-4-14(5-9(2)17-8)11(16)7-15-6-10(12)3-13-15/h3,6,8-9H,4-5,7,12H2,1-2H3
• InChIKey: BYKOJYWWZVQXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12528863
• PubChem SID: 164335394
• PubChem CID: 43445156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6948102
• LogD (pH = 7.4): -0.6947781
• Log P: -0.69477767
• Molar Refractivity: 75.2741 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%