1-[4-(3,5-di-tert-butyl-1H-pyrazol-1-yl)phenyl]-3-(trichloroethenyl)urea

• ChemBase ID: 86302
• Molecular Formular: C20H25Cl3N4O
• Molecular Mass: 443.7977
• Monoisotopic Mass: 442.10939448
• SMILES: n1(c2ccc(cc2)NC(=O)NC(=C(Cl)Cl)Cl)nc(C(C)(C)C)cc1C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C20H25Cl3N4O/c1-19(2,3)14-11-15(20(4,5)6)27(26-14)13-9-7-12(8-10-13)24-18(28)25-17(23)16(21)22/h7-11H,1-6H3,(H2,24,25,28)
• InChIKey: LOAJTPYRZQRDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-di-tert-butyl-1H-pyrazol-1-yl)phenyl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[4-(3,5-di-tert-butylpyrazol-1-yl)phenyl]-3-(trichloroethenyl)urea
• Synonyms: N-{4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]phenyl}-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD01934668
• PubChem SID: 162073418
• PubChem CID: 2798417

CALCULATED PROPERTIES

• Acid pKa: 11.754726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.6528296
• LogD (pH = 7.4): 6.6532607
• Log P: 6.653283
• Molar Refractivity: 138.6354 cm^3
• Polarizability: 45.14401 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false