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

• ChemBase ID: 280309
• Molecular Formular: C13H12F3N3
• Molecular Mass: 267.2496896
• Monoisotopic Mass: 267.09833206
• SMILES: c1(c2c(n(n1)c1ccccc1)CCNC2)C(F)(F)F
• Canonical SMILES: FC(c1nn(c2c1CNCC2)c1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)12-10-8-17-7-6-11(10)19(18-12)9-4-2-1-3-5-9/h1-5,17H,6-8H2
• InChIKey: XUOHIMSAGGGEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447381
• PubChem SID: 180665840
• PubChem CID: 25324039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16305219
• LogD (pH = 7.4): 1.5224979
• Log P: 2.6123002
• Molar Refractivity: 66.5669 cm^3
• Polarizability: 24.668547 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%