2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride

• ChemBase ID: 270096
• Molecular Formular: C10H15ClF3N3O2
• Molecular Mass: 301.6932096
• Monoisotopic Mass: 301.08048908
• SMILES: n1[nH]c(c(c1)CCCNC(=O)OCC(F)(F)F)C.Cl
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCc1cn[nH]c1C.Cl
• InChI: InChI=1S/C10H14F3N3O2.ClH/c1-7-8(5-15-16-7)3-2-4-14-9(17)18-6-10(11,12)13;/h5H,2-4,6H2,1H3,(H,14,17)(H,15,16);1H
• InChIKey: JWKAIIRHLMLHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(3-methyl-2H-pyrazol-4-yl)propyl]carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD17167207
• PubChem SID: 164326006
• PubChem CID: 50988134

CALCULATED PROPERTIES

• Acid pKa: 12.536058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7288136
• LogD (pH = 7.4): 1.7292154
• Log P: 1.7292234
• Molar Refractivity: 59.242 cm^3
• Polarizability: 21.411303 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%