2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 122160
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(c(n(nc1C)CC)C)CC(=O)N
• Canonical SMILES: CCn1nc(c(c1C)CC(=O)N)C
• InChI: InChI=1S/C9H15N3O/c1-4-12-7(3)8(5-9(10)13)6(2)11-12/h4-5H2,1-3H3,(H2,10,13)
• InChIKey: PKSUAUHVBHEONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

Database IDs

• PubChem SID: 162216513
• PubChem CID: 16394822

CALCULATED PROPERTIES

• Acid pKa: 16.140417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08246774
• LogD (pH = 7.4): -0.08037574
• Log P: -0.080349006
• Molar Refractivity: 62.581 cm^3
• Polarizability: 19.163446 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true