N-(1-ethyl-1H-pyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride

• ChemBase ID: 62319
• Molecular Formular: C12H21ClN4O
• Molecular Mass: 272.77434
• Monoisotopic Mass: 272.14038899
• SMILES: c1(cn(nc1)CC)NC(=O)CC1CCNCC1.Cl
• Canonical SMILES: CCn1ncc(c1)NC(=O)CC1CCNCC1.Cl
• InChI: InChI=1S/C12H20N4O.ClH/c1-2-16-9-11(8-14-16)15-12(17)7-10-3-5-13-6-4-10;/h8-10,13H,2-7H2,1H3,(H,15,17);1H
• InChIKey: KQYFGYIZPYHYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride
• IUPAC Traditional name: N-(1-ethylpyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride
• Synonyms: N-(1-Ethyl-1H-pyrazol-4-yl)-2-piperidin-4-yl-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605911
• PubChem SID: 162028058
• PubChem CID: 71298659

CALCULATED PROPERTIES

• Acid pKa: 11.839568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9336004
• LogD (pH = 7.4): -2.2678192
• Log P: 0.18498991
• Molar Refractivity: 79.5797 cm^3
• Polarizability: 25.630178 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false