2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 250654
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(c(nn(c1C)C)C)C(=O)C(=O)N
• Canonical SMILES: NC(=O)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C8H11N3O2/c1-4-6(7(12)8(9)13)5(2)11(3)10-4/h1-3H3,(H2,9,13)
• InChIKey: KFCYMPYODRSZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-oxo-2-(trimethylpyrazol-4-yl)acetamide
• Synonyms: 2-oxo-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD07355832
• PubChem SID: 164306564
• PubChem CID: 7131333

CALCULATED PROPERTIES

• Acid pKa: 13.422141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5581311
• LogD (pH = 7.4): -0.5576691
• Log P: -0.55766356
• Molar Refractivity: 58.7225 cm^3
• Polarizability: 17.44375 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -2.068

Product Information

• Purity: 95%