3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 60583
• Molecular Formular: C12H12FN3
• Molecular Mass: 217.2421832
• Monoisotopic Mass: 217.10152562
• SMILES: C1CNCc2c1[nH]nc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)12-10-7-14-6-5-11(10)15-16-12/h1-4,14H,5-7H2,(H,15,16)
• InChIKey: VCEDOGBTSALKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine; 3-(4-fluorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine; 3-(4-fluorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(4-Fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine; 3-(4-Fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 916423-52-4
• MDL Number: MFCD08460453; MFCD09258793
• PubChem SID: 162026324
• PubChem CID: 16671966

CALCULATED PROPERTIES

• Acid pKa: 13.803287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4114333
• LogD (pH = 7.4): 0.0769766
• Log P: 1.615419
• Molar Refractivity: 60.9553 cm^3
• Polarizability: 23.96094 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