ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase ID: 61035
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c12n(c(c(nn2)C(=O)OCC)/C=C/N(C)C)nc(c1c1ccc(cc1)F)C
• Canonical SMILES: CCOC(=O)c1nnc2n(c1/C=C/N(C)C)nc(c2c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5O2/c1-5-27-19(26)17-15(10-11-24(3)4)25-18(22-21-17)16(12(2)23-25)13-6-8-14(20)9-7-13/h6-11H,5H2,1-4H3/b11-10+
• InChIKey: KXOOEFWQTSZVQS-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-8-(4-fluorophenyl)-7-methylpyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• Synonyms: Ethyl 4-[(E)-2-(dimethylamino)vinyl]-8-(4-fluorophenyl)-7-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

Database IDs

• MDL Number: MFCD13815059
• PubChem SID: 162026776
• PubChem CID: 30465766

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2720706
• LogD (pH = 7.4): 2.324152
• Log P: 2.3853736
• Molar Refractivity: 113.2512 cm^3
• Polarizability: 38.499775 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