N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

• ChemBase ID: 190001
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: c12c(n(nc1)C)ncnc2NNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NNc1ncnc2c1cnn2C
• InChI: InChI=1S/C13H12N6O/c1-19-12-10(7-16-19)11(14-8-15-12)17-18-13(20)9-5-3-2-4-6-9/h2-8H,1H3,(H,18,20)(H,14,15,17)
• InChIKey: HDMRBENIHMIYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide
• IUPAC Traditional name: N'-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

Database IDs

• PubChem SID: 164245911
• PubChem CID: 904977

CALCULATED PROPERTIES

• Acid pKa: 13.765933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2068492
• LogD (pH = 7.4): 1.4079423
• Log P: 1.4112364
• Molar Refractivity: 86.9785 cm^3
• Polarizability: 27.530401 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds