2,2,2-trifluoroethyl N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]carbamate

• ChemBase ID: 262495
• Molecular Formular: C8H9F3N4O3
• Molecular Mass: 266.1772696
• Monoisotopic Mass: 266.06267483
• SMILES: n1(ncc(c1)NC(=O)OCC(F)(F)F)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N4O3/c9-8(10,11)4-18-7(17)14-5-1-13-15(2-5)3-6(12)16/h1-2H,3-4H2,(H2,12,16)(H,14,17)
• InChIKey: INIDNNODRWAUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[1-(carbamoylmethyl)pyrazol-4-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[1-(carbamoylmethyl)-1H-pyrazol-4-yl]carbamate

Database IDs

• MDL Number: MFCD16990616
• PubChem SID: 164318405
• PubChem CID: 47322163

CALCULATED PROPERTIES

• Acid pKa: 11.888058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11577186
• LogD (pH = 7.4): -0.1157692
• Log P: -0.11575569
• Molar Refractivity: 64.8049 cm^3
• Polarizability: 19.317768 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -0.309

Product Information

• Purity: 95%