N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 274148
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(c([nH]nc1C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H11N3O/c1-4-7(8-6(3)11)5(2)10-9-4/h1-3H3,(H,8,11)(H,9,10)
• InChIKey: ILCJEJQTTQLILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• Synonyms: N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD00652980
• PubChem SID: 164330058
• PubChem CID: 854297

CALCULATED PROPERTIES

• Acid pKa: 11.952552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15495303
• LogD (pH = 7.4): -0.1539528
• Log P: -0.15392834
• Molar Refractivity: 44.3496 cm^3
• Polarizability: 15.568175 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.72

Product Information

• Purity: 95%