2,2,2-trifluoroethyl N-[2-(1H-pyrazol-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 263874
• Molecular Formular: C11H9F3N4O2
• Molecular Mass: 286.2099696
• Monoisotopic Mass: 286.06776021
• SMILES: c1(n2nccc2)c(NC(=O)OCC(F)(F)F)cccn1
• Canonical SMILES: O=C(Nc1cccnc1n1cccn1)OCC(F)(F)F
• InChI: InChI=1S/C11H9F3N4O2/c12-11(13,14)7-20-10(19)17-8-3-1-4-15-9(8)18-6-2-5-16-18/h1-6H,7H2,(H,17,19)
• InChIKey: HCTAPROPEIAERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(1H-pyrazol-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(pyrazol-1-yl)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(1H-pyrazol-1-yl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD14705587
• PubChem SID: 164319784
• PubChem CID: 47002174

CALCULATED PROPERTIES

• Acid pKa: 12.023466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.247887
• LogD (pH = 7.4): 2.2479365
• Log P: 2.2479472
• Molar Refractivity: 64.513 cm^3
• Polarizability: 22.822977 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%