5-chloro-1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyrazine

• ChemBase ID: 82009
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: n1c2c(nc(c1c1ccccc1)Cl)cnn2CC
• Canonical SMILES: CCn1ncc2c1nc(c1ccccc1)c(n2)Cl
• InChI: InChI=1S/C13H11ClN4/c1-2-18-13-10(8-15-18)16-12(14)11(17-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: CQNWVHUPCOLPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyrazine
• IUPAC Traditional name: 5-chloro-1-ethyl-6-phenylpyrazolo[3,4-b]pyrazine
• Synonyms: 5-chloro-1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyrazine

Database IDs

• MDL Number: MFCD00830394
• PubChem SID: 162069128
• PubChem CID: 2778003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.952055
• LogD (pH = 7.4): 2.9520566
• Log P: 2.952057
• Molar Refractivity: 81.9348 cm^3
• Polarizability: 28.70147 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true