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

• ChemBase ID: 29710
• Molecular Formular: C13H12F3N3
• Molecular Mass: 267.2496896
• Monoisotopic Mass: 267.09833206
• SMILES: C1CNCc2c1[nH]nc2c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CNCC2)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)9-3-1-8(2-4-9)12-10-7-17-6-5-11(10)18-19-12/h1-4,17H,5-7H2,(H,18,19)
• InChIKey: PWKJCZGKAWNKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879072-54-5
• MDL Number: MFCD07403548
• PubChem SID: 160993017
• PubChem CID: 6501613

CALCULATED PROPERTIES

• Acid pKa: 14.392328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.61270195
• LogD (pH = 7.4): 0.76157945
• Log P: 2.477891
• Molar Refractivity: 67.0288 cm^3
• Polarizability: 25.297098 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false