1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 282846
• Molecular Formular: C8H9ClF3N5O
• Molecular Mass: 283.6381696
• Monoisotopic Mass: 283.04477227
• SMILES: n1c(Cn2ncc(c2)N)onc1CC(F)(F)F.Cl
• Canonical SMILES: FC(Cc1noc(n1)Cn1ncc(c1)N)(F)F.Cl
• InChI: InChI=1S/C8H8F3N5O.ClH/c9-8(10,11)1-6-14-7(17-15-6)4-16-3-5(12)2-13-16;/h2-3H,1,4,12H2;1H
• InChIKey: BQSVIYIBQJWCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazol-4-amine hydrochloride
• Synonyms: 1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD20441704
• PubChem SID: 180668377
• PubChem CID: 54595552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78733104
• LogD (pH = 7.4): 0.7873635
• Log P: 0.78736395
• Molar Refractivity: 64.4013 cm^3
• Polarizability: 18.110361 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.476

Product Information

• Purity: 95%