3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine

• ChemBase ID: 245164
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(c([nH]nc1C)C)C1NCCOC1
• Canonical SMILES: Cc1[nH]nc(c1C1NCCOC1)C
• InChI: InChI=1S/C9H15N3O/c1-6-9(7(2)12-11-6)8-5-13-4-3-10-8/h8,10H,3-5H2,1-2H3,(H,11,12)
• InChIKey: OOFRPEDNTOJVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine

Database IDs

• MDL Number: MFCD22064708
• PubChem SID: 164301074
• PubChem CID: 71695418

CALCULATED PROPERTIES

• Acid pKa: 14.993383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8608825
• LogD (pH = 7.4): -0.28346983
• Log P: 0.007976748
• Molar Refractivity: 51.4793 cm^3
• Polarizability: 19.516628 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%