5-methyl-2-phenyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-amine

• ChemBase ID: 117221
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c12c(n(nc1CCN(C2)C)c1ccccc1)N
• Canonical SMILES: CN1CCc2c(C1)c(N)n(n2)c1ccccc1
• InChI: InChI=1S/C13H16N4/c1-16-8-7-12-11(9-16)13(14)17(15-12)10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3
• InChIKey: XOOPXXBKIHIAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-amine
• IUPAC Traditional name: 5-methyl-2-phenyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-amine
• Synonyms: 5-methyl-2-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-amine

Database IDs

• MDL Number: MFCD11574116
• PubChem SID: 162101961
• PubChem CID: 28907444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5331887
• LogD (pH = 7.4): 1.0455986
• Log P: 1.330538
• Molar Refractivity: 69.6479 cm^3
• Polarizability: 26.636393 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.184

Product Information

• Purity: 95+%