5-amino-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one

• ChemBase ID: 278414
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(C2NC(=O)CCC2N)cn(nc1)C
• Canonical SMILES: O=C1CCC(C(N1)c1cnn(c1)C)N
• InChI: InChI=1S/C9H14N4O/c1-13-5-6(4-11-13)9-7(10)2-3-8(14)12-9/h4-5,7,9H,2-3,10H2,1H3,(H,12,14)
• InChIKey: RCGVCIKWTUKRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one
• IUPAC Traditional name: 5-amino-6-(1-methylpyrazol-4-yl)piperidin-2-one
• Synonyms: 5-amino-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD19982568
• PubChem SID: 164334324
• PubChem CID: 54594878

CALCULATED PROPERTIES

• Acid pKa: 12.294753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9754584
• LogD (pH = 7.4): -2.5831625
• Log P: -1.1047258
• Molar Refractivity: 63.0641 cm^3
• Polarizability: 20.12721 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.785

Product Information

• Purity: 95%