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

• ChemBase ID: 61033
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12n(c(c(nn2)C(=O)OC)/C=C/N(C)C)nc(c1c1ccccc1)CC
• Canonical SMILES: COC(=O)c1nnc2n(c1/C=C/N(C)C)nc(c2c1ccccc1)CC
• InChI: InChI=1S/C19H21N5O2/c1-5-14-16(13-9-7-6-8-10-13)18-21-20-17(19(25)26-4)15(24(18)22-14)11-12-23(2)3/h6-12H,5H2,1-4H3/b12-11+
• InChIKey: ARXWCVBLYPHVTR-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103595
• PubChem SID: 162026774
• PubChem CID: 56760870

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4737352
• LogD (pH = 7.4): 2.5252686
• Log P: 2.5863996
• Molar Refractivity: 112.9131 cm^3
• Polarizability: 38.83599 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