3-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole

• ChemBase ID: 85119
• Molecular Formular: C10H9Cl3N2
• Molecular Mass: 263.55086
• Monoisotopic Mass: 261.98313134
• SMILES: N1=C(c2ccccc2)CC(N1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C1NN=C(C1)c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C10H9Cl3N2/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-5,9,15H,6H2
• InChIKey: VGCATEYJRKTHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole
• IUPAC Traditional name: 3-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole
• Synonyms: 3-phenyl-5-(trichloromethyl)-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD00277110
• PubChem SID: 162072235
• PubChem CID: 2795142

CALCULATED PROPERTIES

• Acid pKa: 19.845667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.043759
• LogD (pH = 7.4): 3.0440168
• Log P: 3.0440202
• Molar Refractivity: 75.0945 cm^3
• Polarizability: 24.674807 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true