1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(pyrrolidin-1-yl)but-3-en-2-one

• ChemBase ID: 96002
• Molecular Formular: C15H14F3N5O
• Molecular Mass: 337.2997696
• Monoisotopic Mass: 337.11504475
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N1CCCC1)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C(=C\N1CCCC1)/c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H14F3N5O/c16-15(17,18)13(24)12(10-22-8-4-5-9-22)14-19-20-21-23(14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
• InChIKey: UIGZJKRATKVCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(pyrrolidin-1-yl)but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-(pyrrolidin-1-yl)but-3-en-2-one
• Synonyms: 1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)-4-tetrahydro-1H-pyrrol-1-ylbut-3-en-2-one

Database IDs

• MDL Number: MFCD09998130
• PubChem SID: 162082651
• PubChem CID: 2780805

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.066557
• LogD (pH = 7.4): 3.0717247
• Log P: 3.071791
• Molar Refractivity: 83.9624 cm^3
• Polarizability: 30.027145 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true