N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride

• ChemBase ID: 61986
• Molecular Formular: C12H22Cl2N4O2
• Molecular Mass: 325.23468
• Monoisotopic Mass: 324.11198132
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)C1OCCNC1.Cl.Cl
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)C1OCCNC1)C.Cl.Cl
• InChI: InChI=1S/C12H20N4O2.2ClH/c1-4-16-9(3)11(8(2)15-16)14-12(17)10-7-13-5-6-18-10;;/h10,13H,4-7H2,1-3H3,(H,14,17);2*1H
• InChIKey: YELZCTBRWNRXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)morpholine-2-carboxamide dihydrochloride
• Synonyms: Morpholine-2-carboxylic acid (1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-amide dihydrochloride

Database IDs

• MDL Number: MFCD21605768
• PubChem SID: 162027725
• PubChem CID: 71298534

CALCULATED PROPERTIES

• Acid pKa: 11.019653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3653963
• LogD (pH = 7.4): -0.6684707
• Log P: -0.17153792
• Molar Refractivity: 81.2683 cm^3
• Polarizability: 26.190926 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