N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride

• ChemBase ID: 38259
• Molecular Formular: C11H20Cl2N4O2
• Molecular Mass: 311.2081
• Monoisotopic Mass: 310.09633126
• SMILES: c1(c(nn(c1)CC)C)NC(=O)C1OCCNC1.Cl.Cl
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)C1OCCNC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O2.2ClH/c1-3-15-7-9(8(2)14-15)13-11(16)10-6-12-4-5-17-10;;/h7,10,12H,3-6H2,1-2H3,(H,13,16);2*1H
• InChIKey: LFVKKGRSHUKUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(1-ethyl-3-methylpyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• Synonyms: Morpholine-2-carboxylic acid (1-ethyl-3-methyl-1H-pyrazol-4-yl)-amide dihydrochloride

Database IDs

• MDL Number: MFCD12028527
• PubChem SID: 161001566
• PubChem CID: 46737135

CALCULATED PROPERTIES

• Acid pKa: 10.930595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5644834
• LogD (pH = 7.4): -0.8680504
• Log P: -0.37109923
• Molar Refractivity: 76.1186 cm^3
• Polarizability: 24.434193 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false