4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase ID: 61042
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c12n(c(c(nn2)C#N)/C=C/N(C)C)ncc1c1ccccc1
• Canonical SMILES: N#Cc1nnc2n(c1/C=C/N(C)C)ncc2c1ccccc1
• InChI: InChI=1S/C16H14N6/c1-21(2)9-8-15-14(10-17)19-20-16-13(11-18-22(15)16)12-6-4-3-5-7-12/h3-9,11H,1-2H3/b9-8+
• InChIKey: IDCKAAMJPARHBL-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC Traditional name: 4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• Synonyms: 4-[(E)-2-(Dimethylamino)vinyl]-8-phenylpyrazolo-[5,1-c][1,2,4]triazine-3-carbonitrile

Database IDs

• MDL Number: MFCD19103600
• PubChem SID: 162026783
• PubChem CID: 56760875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.670938
• LogD (pH = 7.4): 1.7425427
• Log P: 1.8071127
• Molar Refractivity: 97.391 cm^3
• Polarizability: 32.650093 Å^3
• Polar Surface Area: 70.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false