3-(4-tert-butylphenyl)-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole

• ChemBase ID: 81625
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: n1(c(c(c(n1)C)/C=C/c1nc(no1)c1ccc(cc1)C(C)(C)C)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=C/c1onc(n1)c1ccc(cc1)C(C)(C)C)Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-12-15(17(20)24(5)22-12)10-11-16-21-18(23-25-16)13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3
• InChIKey: MKMMTYGPWUNHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-5-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
• Synonyms: 3-[4-(tert-butyl)phenyl]-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)vinyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00122294
• PubChem SID: 162068744
• PubChem CID: 5708847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2977448
• LogD (pH = 7.4): 5.297959
• Log P: 5.297961
• Molar Refractivity: 123.9088 cm^3
• Polarizability: 38.415154 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false