(2Z)-3-[1-(2-carbamoylethyl)-3-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid

• ChemBase ID: 238356
• Molecular Formular: C16H12F2N4O3
• Molecular Mass: 346.2882864
• Monoisotopic Mass: 346.0877467
• SMILES: c1(c(nn(c1)CCC(=O)N)c1cc(c(cc1)F)F)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(c(c1)F)F)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C16H12F2N4O3/c17-12-2-1-9(6-13(12)18)15-11(5-10(7-19)16(24)25)8-22(21-15)4-3-14(20)23/h1-2,5-6,8H,3-4H2,(H2,20,23)(H,24,25)/b10-5-
• InChIKey: FYVFRTXARVBSBK-YHYXMXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[1-(2-carbamoylethyl)-3-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[1-(2-carbamoylethyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• Synonyms: (2Z)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD06655145
• PubChem SID: 164294266
• PubChem CID: 7127677

CALCULATED PROPERTIES

• Acid pKa: 2.151442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6447223
• LogD (pH = 7.4): -1.9221476
• Log P: 1.0884413
• Molar Refractivity: 94.8201 cm^3
• Polarizability: 31.838882 Å^3
• Polar Surface Area: 122.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%