3-methyl-7-(trifluoromethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-one

• ChemBase ID: 61417
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c12c(=O)[nH]c(cn1cc(c2)C(F)(F)F)C
• Canonical SMILES: Cc1cn2cc(cc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-5-3-14-4-6(9(10,11)12)2-7(14)8(15)13-5/h2-4H,1H3,(H,13,15)
• InChIKey: DYHQRCYZMPRXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-(trifluoromethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-one
• IUPAC Traditional name: 3-methyl-7-(trifluoromethyl)-2H-pyrrolo[1,2-a]pyrazin-1-one
• Synonyms: 3-Methyl-7-(trifluoromethyl)pyrrolo-[1,2,a] pyrazin-1-one; 1,2-Dihydro-3-methyl-1-oxo-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazine; 3-Methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one 95%

Database IDs

• MDL Number: MFCD19982827
• PubChem SID: 162027158
• PubChem CID: 56587779

CALCULATED PROPERTIES

• Acid pKa: 12.106974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5377845
• LogD (pH = 7.4): 1.537777
• Log P: 1.5377846
• Molar Refractivity: 48.7675 cm^3
• Polarizability: 16.823269 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%