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

• ChemBase ID: 71793
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(c(c(c(n1)C)CC(=O)N)C)C
• Canonical SMILES: NC(=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H13N3O/c1-5-7(4-8(9)12)6(2)11(3)10-5/h4H2,1-3H3,(H2,9,12)
• InChIKey: JQSGNNVZAVLVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08685646
• PubChem SID: 162037174
• PubChem CID: 41031989

CALCULATED PROPERTIES

• Acid pKa: 16.040436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43942085
• LogD (pH = 7.4): -0.43718553
• Log P: -0.43715695
• Molar Refractivity: 57.8324 cm^3
• Polarizability: 17.329325 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.993

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%