ethyl 2-cyano-3-{[4-(tribromo-1H-pyrazol-1-yl)phenyl]amino}prop-2-enoate

• ChemBase ID: 79023
• Molecular Formular: C15H11Br3N4O2
• Molecular Mass: 518.98544
• Monoisotopic Mass: 515.84321161
• SMILES: n1(c2ccc(cc2)N/C=C(/C(=O)OCC)\C#N)c(c(c(n1)Br)Br)Br
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccc(cc1)n1nc(c(c1Br)Br)Br)/C#N
• InChI: InChI=1S/C15H11Br3N4O2/c1-2-24-15(23)9(7-19)8-20-10-3-5-11(6-4-10)22-14(18)12(16)13(17)21-22/h3-6,8,20H,2H2,1H3
• InChIKey: XEJNEJFLBCJBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-{[4-(tribromo-1H-pyrazol-1-yl)phenyl]amino}prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-{[4-(tribromopyrazol-1-yl)phenyl]amino}prop-2-enoate
• Synonyms: ethyl 2-cyano-3-[4-(3,4,5-tribromo-1H-pyrazol-1-yl)anilino]acrylate

Database IDs

• MDL Number: MFCD00106039
• PubChem SID: 162043786
• PubChem CID: 2774588

CALCULATED PROPERTIES

• Acid pKa: 13.460749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2226844
• LogD (pH = 7.4): 4.2226844
• Log P: 4.2226844
• Molar Refractivity: 103.6852 cm^3
• Polarizability: 38.9258 Å^3
• Polar Surface Area: 79.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false