1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 273017
• Molecular Formular: C9H14N6O
• Molecular Mass: 222.24706
• Monoisotopic Mass: 222.1229091
• SMILES: c12c(c(=O)[nH]c(n1)NN)cnn2C(C)(C)C
• Canonical SMILES: NNc1[nH]c(=O)c2c(n1)n(nc2)C(C)(C)C
• InChI: InChI=1S/C9H14N6O/c1-9(2,3)15-6-5(4-11-15)7(16)13-8(12-6)14-10/h4H,10H2,1-3H3,(H2,12,13,14,16)
• InChIKey: VULVODLTEDSLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-tert-butyl-6-hydrazinyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-tert-butyl-6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD18483243
• PubChem SID: 164328927
• PubChem CID: 52908244

CALCULATED PROPERTIES

• Acid pKa: 10.168825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25268912
• LogD (pH = 7.4): -0.16537167
• Log P: -0.16347001
• Molar Refractivity: 83.1279 cm^3
• Polarizability: 21.722422 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%