2-(3-amino-1H-pyrazol-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 276375
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1(nc(cc1)N)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cn1ccc(n1)N
• InChI: InChI=1S/C9H14N4O2/c10-8-1-2-13(11-8)7-9(14)12-3-5-15-6-4-12/h1-2H,3-7H2,(H2,10,11)
• InChIKey: XYUMVJZFOUNTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-1-(morpholin-4-yl)ethanone
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)-1-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12149354
• PubChem SID: 164332285
• PubChem CID: 54594162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9387181
• LogD (pH = 7.4): -0.93353665
• Log P: -0.9334702
• Molar Refractivity: 66.75 cm^3
• Polarizability: 20.560007 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.871

Product Information

• Purity: 95%