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

• ChemBase ID: 275504
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(C2N(C(=O)CCC2C(=O)O)C)cn(nc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1cnn(c1)C)C
• InChI: InChI=1S/C11H15N3O3/c1-13-6-7(5-12-13)10-8(11(16)17)3-4-9(15)14(10)2/h5-6,8,10H,3-4H2,1-2H3,(H,16,17)
• InChIKey: VZDOKKBGVJODKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917376
• PubChem SID: 164331414
• PubChem CID: 54593707

CALCULATED PROPERTIES

• Log P: -0.32061234
• Molar Refractivity: 71.0277 cm^3
• Polarizability: 22.874414 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9877665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8467686
• LogD (pH = 7.4): -3.4894693

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.778

Product Information

• Purity: 95%