N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride

• ChemBase ID: 62318
• Molecular Formular: C13H23ClN4O
• Molecular Mass: 286.80092
• Monoisotopic Mass: 286.15603906
• SMILES: c1(c(nn(c1)CC)C)NC(=O)CC1CCNCC1.Cl
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)CC1CCNCC1.Cl
• InChI: InChI=1S/C13H22N4O.ClH/c1-3-17-9-12(10(2)16-17)15-13(18)8-11-4-6-14-7-5-11;/h9,11,14H,3-8H2,1-2H3,(H,15,18);1H
• InChIKey: DYKITTQFUOOAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride
• IUPAC Traditional name: N-(1-ethyl-3-methylpyrazol-4-yl)-2-(piperidin-4-yl)acetamide hydrochloride
• Synonyms: N-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-2-piperidin-4-yl-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605910
• PubChem SID: 162028057
• PubChem CID: 71298658

CALCULATED PROPERTIES

• Acid pKa: 11.721017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8024359
• LogD (pH = 7.4): -2.1363902
• Log P: 0.29994598
• Molar Refractivity: 84.1712 cm^3
• Polarizability: 27.389803 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