1-(2-aminoethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115472
• Molecular Formular: C15H14F3N5O
• Molecular Mass: 337.2997696
• Monoisotopic Mass: 337.11504475
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O/c16-15(17,18)11-3-1-2-10(6-11)8-22-9-20-13-12(14(22)24)7-21-23(13)5-4-19/h1-3,6-7,9H,4-5,8,19H2
• InChIKey: MQJQTEQYNCKRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-aminoethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-aminoethyl)-5-[3-(trifluoromethyl)benzyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986560
• PubChem SID: 162100101
• PubChem CID: 33677436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7290337
• LogD (pH = 7.4): -0.90069264
• Log P: 1.2709067
• Molar Refractivity: 94.4889 cm^3
• Polarizability: 29.556225 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.95229

Product Information

• Purity: 95+%