5-chloro-4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 164248
• Molecular Formular: C12H10ClFN2O
• Molecular Mass: 252.6720032
• Monoisotopic Mass: 252.04656885
• SMILES: c1cccc(c1C(=O)c1c(nn(c1Cl)C)C)F
• Canonical SMILES: Fc1ccccc1C(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H10ClFN2O/c1-7-10(12(13)16(2)15-7)11(17)8-5-3-4-6-9(8)14/h3-6H,1-2H3
• InChIKey: PHVXRSPVNINUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-(2-fluorobenzoyl)-1,3-dimethylpyrazole
• Synonyms: 5-Chloro-1,3-dimethylpyrazol-4-yl o-fluorophenyl Ketone; PD 86683; (5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)(2-fluorophenyl)methanone

Database IDs

• CAS Number: 29938-71-4
• PubChem SID: 162258383
• PubChem CID: 20315725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4535098
• LogD (pH = 7.4): 2.4535854
• Log P: 2.4535863
• Molar Refractivity: 75.1507 cm^3
• Polarizability: 23.960129 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Pink Crystal

DETAILS

Toronto Research Chemicals - C365520

Intermediate in the syntheis of a Zolazepam (Z613500) metabolite. Causes mammary adenocarcinomas in male rats. Potent mutagens in TA98 and TA100.

REFERENCES

• Aust, A.E. & World, S.A.; Carcinogenesis 7, 2019 (1986)