2,2,2-trifluoroethyl N-(1-propyl-1H-pyrazol-5-yl)carbamate

• ChemBase ID: 264745
• Molecular Formular: C9H12F3N3O2
• Molecular Mass: 251.2056896
• Monoisotopic Mass: 251.0881613
• SMILES: c1(NC(=O)OCC(F)(F)F)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H12F3N3O2/c1-2-5-15-7(3-4-13-15)14-8(16)17-6-9(10,11)12/h3-4H,2,5-6H2,1H3,(H,14,16)
• InChIKey: JVLSWFJMKZVSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-propyl-1H-pyrazol-5-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-propylpyrazol-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 1-propyl-1H-pyrazol-5-ylcarbamate

Database IDs

• MDL Number: MFCD18483157
• PubChem SID: 164320655
• PubChem CID: 52908163

CALCULATED PROPERTIES

• Acid pKa: 13.790768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1817715
• LogD (pH = 7.4): 2.1818242
• Log P: 2.181825
• Molar Refractivity: 65.424 cm^3
• Polarizability: 19.61875 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.038

Product Information

• Purity: 95%