2,3,3-trichloro-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}prop-2-enehydrazide

• ChemBase ID: 81763
• Molecular Formular: C9H7Cl3N6O
• Molecular Mass: 321.55048
• Monoisotopic Mass: 319.97469191
• SMILES: n1cc2c(ncnc2NNC(=O)C(=C(Cl)Cl)Cl)n1C
• Canonical SMILES: ClC(=C(C(=O)NNc1ncnc2c1cnn2C)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N6O/c1-18-8-4(2-15-18)7(13-3-14-8)16-17-9(19)5(10)6(11)12/h2-3H,1H3,(H,17,19)(H,13,14,16)
• InChIKey: OBUILXKGSKSHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}prop-2-enehydrazide
• Synonyms: 2,3,3-trichloro-N'-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)acrylohydrazide

Database IDs

• MDL Number: MFCD01935289
• PubChem SID: 162068882
• PubChem CID: 2777729

CALCULATED PROPERTIES

• Acid pKa: 9.352214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2530161
• LogD (pH = 7.4): 1.4490142
• Log P: 1.4566356
• Molar Refractivity: 96.1466 cm^3
• Polarizability: 27.403631 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true