1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 276028
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c1(C2N(C(=O)CCC2C(=O)N)C)cn(nc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1cnn(c1)C)C
• InChI: InChI=1S/C11H16N4O2/c1-14-6-7(5-13-14)10-8(11(12)17)3-4-9(16)15(10)2/h5-6,8,10H,3-4H2,1-2H3,(H2,12,17)
• InChIKey: QTYRVXZUHVYCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
• Synonyms: 1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD19382013
• PubChem SID: 164331938
• PubChem CID: 54593974

CALCULATED PROPERTIES

• Acid pKa: 15.8696165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1276305
• LogD (pH = 7.4): -1.127556
• Log P: -1.127555
• Molar Refractivity: 72.8499 cm^3
• Polarizability: 23.533556 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.487

Product Information

• Purity: 95%