1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-one

• ChemBase ID: 58036
• Molecular Formular: C13H13FN2O
• Molecular Mass: 232.2535232
• Monoisotopic Mass: 232.10119127
• SMILES: n1(nc(cc1C)C)c1c(cc(C(=O)C)cc1)F
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C13H13FN2O/c1-8-6-9(2)16(15-8)13-5-4-11(10(3)17)7-12(13)14/h4-7H,1-3H3
• InChIKey: QBBWLGIFBSASET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanone
• Synonyms: 1-[4-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethanone

Database IDs

• MDL Number: MFCD11136859
• PubChem SID: 162062799
• PubChem CID: 28414428

CALCULATED PROPERTIES

• Acid pKa: 16.224295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0891123
• LogD (pH = 7.4): 2.0903296
• Log P: 2.0903454
• Molar Refractivity: 64.7801 cm^3
• Polarizability: 24.326921 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false