ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate

• ChemBase ID: 277920
• Molecular Formular: C12H12N6O2
• Molecular Mass: 272.26268
• Monoisotopic Mass: 272.10217365
• SMILES: c12c(n3ncc(c3)C(=O)OCC)ncnc1n(nc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1)c1ncnc2c1cnn2C
• InChI: InChI=1S/C12H12N6O2/c1-3-20-12(19)8-4-16-18(6-8)11-9-5-15-17(2)10(9)13-7-14-11/h4-7H,3H2,1-2H3
• InChIKey: PVANESFRXWNOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD19982454
• PubChem SID: 164333830
• PubChem CID: 53621918

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9040802
• LogD (pH = 7.4): 0.9044912
• Log P: 0.90449643
• Molar Refractivity: 83.3551 cm^3
• Polarizability: 26.699375 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%