5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride

• ChemBase ID: 56301
• Molecular Formular: C14H6BrClF3N3O
• Molecular Mass: 404.5691496
• Monoisotopic Mass: 402.93348617
• SMILES: c12n(c(cc(n2)c2ccc(cc2)Br)C(F)(F)F)ncc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)Br
• InChI: InChI=1S/C14H6BrClF3N3O/c15-8-3-1-7(2-4-8)10-5-11(14(17,18)19)22-13(21-10)9(6-20-22)12(16)23/h1-6H
• InChIKey: DHCJTRGNEQLHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
• IUPAC Traditional name: 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
• Synonyms: 5-(4-Bromophenyl)-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197769
• PubChem SID: 162061064
• PubChem CID: 46779220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4435606
• LogD (pH = 7.4): 4.443563
• Log P: 4.443563
• Molar Refractivity: 93.1265 cm^3
• Polarizability: 31.274109 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false