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

• ChemBase ID: 267268
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(C(=O)c2cc(F)ccc2)cn(nc1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C11H9FN2O/c1-14-7-9(6-13-14)11(15)8-3-2-4-10(12)5-8/h2-7H,1H3
• InChIKey: VQRFSGRHVONHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11211326
• PubChem SID: 164323178
• PubChem CID: 43161626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.003143
• LogD (pH = 7.4): 2.0031607
• Log P: 2.003161
• Molar Refractivity: 65.7533 cm^3
• Polarizability: 20.2318 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%