1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 33792
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(nn(c1C)CC)C)C(=O)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C9H14N2O/c1-5-11-7(3)9(8(4)12)6(2)10-11/h5H2,1-4H3
• InChIKey: AZALSABJOMMWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one; 1-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 90565-37-0
• MDL Number: MFCD06739391
• PubChem SID: 160997099
• PubChem CID: 7176237

CALCULATED PROPERTIES

• Acid pKa: 15.327684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64585346
• LogD (pH = 7.4): 0.6464848
• Log P: 0.64649284
• Molar Refractivity: 59.854 cm^3
• Polarizability: 18.006798 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.051

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%