7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 115065
• Molecular Formular: C15H14F3N5
• Molecular Mass: 321.3003696
• Monoisotopic Mass: 321.12013013
• SMILES: n12c(c(c(n1)C)c1ccc(C(F)(F)F)cc1)nc(cc2NN)C
• Canonical SMILES: NNc1cc(C)nc2n1nc(c2c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N5/c1-8-7-12(21-19)23-14(20-8)13(9(2)22-23)10-3-5-11(6-4-10)15(16,17)18/h3-7,21H,19H2,1-2H3
• InChIKey: POMNCJDEXUXROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-hydrazinyl-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• Synonyms: 7-hydrazino-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD16652835
• PubChem SID: 162099813
• PubChem CID: 45496364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8426578
• LogD (pH = 7.4): 2.9206302
• Log P: 2.9217205
• Molar Refractivity: 93.0265 cm^3
• Polarizability: 30.418196 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.54476

Product Information

• Purity: 95+%