N-(4-tert-butylphenyl)-3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enamide

• ChemBase ID: 95745
• Molecular Formular: C18H19ClF3N3O
• Molecular Mass: 385.8111696
• Monoisotopic Mass: 385.11687458
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C18H19ClF3N3O/c1-17(2,3)11-5-7-12(8-6-11)23-14(26)10-9-13-15(18(20,21)22)24-25(4)16(13)19/h5-10H,1-4H3,(H,23,26)
• InChIKey: MLGOEJCOTKRHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
• Synonyms: N1-[4-(tert-butyl)phenyl]-3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acrylamide

Database IDs

• MDL Number: MFCD00209289
• PubChem SID: 162082394
• PubChem CID: 5709198

CALCULATED PROPERTIES

• Acid pKa: 14.867837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1260586
• LogD (pH = 7.4): 5.1260586
• Log P: 5.1260586
• Molar Refractivity: 109.3141 cm^3
• Polarizability: 35.353466 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false