3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide

• ChemBase ID: 95697
• Molecular Formular: C14H12ClF2N3O
• Molecular Mass: 311.7143864
• Monoisotopic Mass: 311.06369614
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)Nc1ccc(cc1F)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H12ClF2N3O/c1-8-10(14(15)20(2)19-8)4-6-13(21)18-12-5-3-9(16)7-11(12)17/h3-7H,1-2H3,(H,18,21)
• InChIKey: GKSQYMHKSXOAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide
• IUPAC Traditional name: 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide
• Synonyms: N1-(2,4-difluorophenyl)-3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acrylamide

Database IDs

• MDL Number: MFCD00105674
• PubChem SID: 162082346
• PubChem CID: 5709184

CALCULATED PROPERTIES

• Acid pKa: 12.301383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7338612
• LogD (pH = 7.4): 2.7340696
• Log P: 2.7340777
• Molar Refractivity: 90.0708 cm^3
• Polarizability: 28.197289 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true