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

• ChemBase ID: 275158
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(N2C(=O)C(N)CCC2)cn(nc1)C
• Canonical SMILES: O=C1C(N)CCCN1c1cnn(c1)C
• InChI: InChI=1S/C9H14N4O/c1-12-6-7(5-11-12)13-4-2-3-8(10)9(13)14/h5-6,8H,2-4,10H2,1H3
• InChIKey: PHVAKYVNJQPQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(1-methylpyrazol-4-yl)piperidin-2-one
• Synonyms: 3-amino-1-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD18839098
• PubChem SID: 164331068
• PubChem CID: 54593545

CALCULATED PROPERTIES

• Acid pKa: 18.158978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3853326
• LogD (pH = 7.4): -1.7257228
• Log P: -0.8034938
• Molar Refractivity: 63.5863 cm^3
• Polarizability: 20.120733 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%