1,3-diethyl 2-({[4-(tribromo-1H-pyrazol-1-yl)phenyl]amino}methylidene)propanedioate

• ChemBase ID: 79033
• Molecular Formular: C17H16Br3N3O4
• Molecular Mass: 566.03864
• Monoisotopic Mass: 562.86909201
• SMILES: n1(c2ccc(cc2)NC=C(C(=O)OCC)C(=O)OCC)c(c(c(n1)Br)Br)Br
• Canonical SMILES: CCOC(=O)C(=CNc1ccc(cc1)n1nc(c(c1Br)Br)Br)C(=O)OCC
• InChI: InChI=1S/C17H16Br3N3O4/c1-3-26-16(24)12(17(25)27-4-2)9-21-10-5-7-11(8-6-10)23-15(20)13(18)14(19)22-23/h5-9,21H,3-4H2,1-2H3
• InChIKey: MHKRXOHASAVOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-({[4-(tribromo-1H-pyrazol-1-yl)phenyl]amino}methylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-({[4-(tribromopyrazol-1-yl)phenyl]amino}methylidene)propanedioate
• Synonyms: diethyl 2-{[4-(3,4,5-tribromo-1H-pyrazol-1-yl)anilino]methylidene}malonate

Database IDs

• MDL Number: MFCD00106041
• PubChem SID: 162043796
• PubChem CID: 2774604

CALCULATED PROPERTIES

• Acid pKa: 11.965544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.734104
• LogD (pH = 7.4): 4.734093
• Log P: 4.734104
• Molar Refractivity: 114.2236 cm^3
• Polarizability: 43.541496 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false