3-(4-fluorobenzoyl)-1-methyl-1H-pyrazole

• ChemBase ID: 246663
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(nn(cc1)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C11H9FN2O/c1-14-7-6-10(13-14)11(15)8-2-4-9(12)5-3-8/h2-7H,1H3
• InChIKey: FISDRMZHBSERMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-fluorobenzoyl)-1-methylpyrazole
• Synonyms: 3-(4-fluorobenzoyl)-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD21179718
• PubChem SID: 164302573
• PubChem CID: 65195196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3890095
• LogD (pH = 7.4): 2.3890111
• Log P: 2.3890111
• Molar Refractivity: 65.3813 cm^3
• Polarizability: 20.233824 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%