ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase ID: 61034
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12n(c(c(nn2)C(=O)OCC)/C=C/N(C)C)ncc1c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nnc2n(c1/C=C/N(C)C)ncc2c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-4-26-18(25)16-15(9-10-23(2)3)24-17(22-21-16)14(11-20-24)12-5-7-13(19)8-6-12/h5-11H,4H2,1-3H3/b10-9+
• InChIKey: BAPNINMSGHVYCG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)pyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• Synonyms: Ethyl 4-[(E)-2-(dimethylamino)vinyl]-8-(4-fluoroph enyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

Database IDs

• MDL Number: MFCD19103596
• PubChem SID: 162026775
• PubChem CID: 56760871

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1484236
• LogD (pH = 7.4): 2.1938753
• Log P: 2.2540033
• Molar Refractivity: 108.6597 cm^3
• Polarizability: 36.741043 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false