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

• ChemBase ID: 95750
• Molecular Formular: C15H11ClF3N3O3
• Molecular Mass: 373.7143496
• Monoisotopic Mass: 373.04410357
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1ccc2c(c1)OCO2)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H11ClF3N3O3/c1-22-14(16)9(13(21-22)15(17,18)19)3-5-12(23)20-8-2-4-10-11(6-8)25-7-24-10/h2-6H,7H2,1H3,(H,20,23)
• InChIKey: VRDVABLBFCLECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00209276
• PubChem SID: 162082399
• PubChem CID: 5709202

CALCULATED PROPERTIES

• Acid pKa: 14.596016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2042356
• LogD (pH = 7.4): 3.2042358
• Log P: 3.2042358
• Molar Refractivity: 96.4151 cm^3
• Polarizability: 30.808388 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true