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

• ChemBase ID: 283199
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: N1(c2nn(cc2)C)C(=O)C(N)CCC1
• Canonical SMILES: Cn1ccc(n1)N1CCCC(C1=O)N
• InChI: InChI=1S/C9H14N4O/c1-12-6-4-8(11-12)13-5-2-3-7(10)9(13)14/h4,6-7H,2-3,5,10H2,1H3
• InChIKey: GXVJMKKKYNEMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441764
• PubChem SID: 180668730
• PubChem CID: 54595667

CALCULATED PROPERTIES

• Acid pKa: 17.977793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7899506
• LogD (pH = 7.4): -1.1300268
• Log P: -0.20903625
• Molar Refractivity: 63.8998 cm^3
• Polarizability: 20.121555 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%