3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 60581
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: C1CNCc2c1[nH]nc2c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C12H13N3/c1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12/h1-5,13H,6-8H2,(H,14,15)
• InChIKey: TZFHJMGEXWVRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-Phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Database IDs

• MDL Number: MFCD07403541
• PubChem SID: 162026322
• PubChem CID: 6501606

CALCULATED PROPERTIES

• Acid pKa: 14.396486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4905545
• LogD (pH = 7.4): -0.116278864
• Log P: 1.6000425
• Molar Refractivity: 61.0551 cm^3
• Polarizability: 24.384928 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false