2,2,2-trifluoroethyl N-{2-phenyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}carbamate

• ChemBase ID: 264729
• Molecular Formular: C15H14F3N3O2
• Molecular Mass: 325.2857696
• Monoisotopic Mass: 325.10381136
• SMILES: c1(n(nc2c1CCC2)c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1c2CCCc2nn1c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c16-15(17,18)9-23-14(22)19-13-11-7-4-8-12(11)20-21(13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,19,22)
• InChIKey: RUTIRWZKWMCJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{2-phenyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{2-phenyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{2-phenyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}carbamate

Database IDs

• MDL Number: MFCD20501888
• PubChem SID: 164320639
• PubChem CID: 54592537

CALCULATED PROPERTIES

• Acid pKa: 13.84674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8419397
• LogD (pH = 7.4): 3.842053
• Log P: 3.8420546
• Molar Refractivity: 78.0671 cm^3
• Polarizability: 28.789818 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%