1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 253329
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(nc(cc1C)C)C(=O)Cc1sccc1
• Canonical SMILES: Cc1nn(c(c1)C)C(=O)Cc1cccs1
• InChI: InChI=1S/C11H12N2OS/c1-8-6-9(2)13(12-8)11(14)7-10-4-3-5-15-10/h3-6H,7H2,1-2H3
• InChIKey: AYSUIHZGDHTUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethylpyrazol-1-yl)-2-(thiophen-2-yl)ethanone
• Synonyms: 3,5-dimethyl-1-(thien-2-ylacetyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00458493
• PubChem SID: 164309239
• PubChem CID: 802192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6753883
• LogD (pH = 7.4): 1.6753916
• Log P: 1.6753916
• Molar Refractivity: 60.3687 cm^3
• Polarizability: 22.659979 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%