4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine

• ChemBase ID: 91403
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: N1(CCOCC1)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCN1CCOCC1)C
• InChI: InChI=1S/C11H19N3O/c1-9-11(10(2)13-12-9)3-4-14-5-7-15-8-6-14/h3-8H2,1-2H3,(H,12,13)
• InChIKey: VIKAMQNWLXTIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]morpholine
• Synonyms: 3,5-Dimethyl-4-(2-morpholinoethyl)-1H-pyrazole; 3,5-Dimethyl-4-(2-morpholin-4-ylethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00453255
• PubChem SID: 162078102
• PubChem CID: 1215255

CALCULATED PROPERTIES

• Acid pKa: 16.278553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.840256
• LogD (pH = 7.4): 0.48870593
• Log P: 0.6199188
• Molar Refractivity: 61.8588 cm^3
• Polarizability: 23.120821 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant