N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-2,3-dihydro-1H-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

• ChemBase ID: 126456
• Molecular Formular: C20H23F4N3O
• Molecular Mass: 397.4097328
• Monoisotopic Mass: 397.17772525
• SMILES: C1CC1Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)/cc(C(C)(C)C)n1C
• Canonical SMILES: O=C(c1cccc(c1F)C(F)(F)F)/N=c/1\cc(n(n1CC1CC1)C)C(C)(C)C
• InChI: InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: PABOWKPYVAFTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-2,3-dihydro-1H-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• Synonyms: CBS-0550

Database IDs

• PubChem SID: 162220790
• PubChem CID: 24763642
• Chemspider ID: 23320245
• Wikipedia Title: CBS-0550

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0231133
• LogD (pH = 7.4): 4.030878
• Log P: 4.030978
• Molar Refractivity: 100.2585 cm^3
• Polarizability: 36.41624 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true