2-({[4-(tribromo-1H-pyrazol-1-yl)phenyl]amino}methylidene)propanedinitrile

• ChemBase ID: 79021
• Molecular Formular: C13H6Br3N5
• Molecular Mass: 471.93224
• Monoisotopic Mass: 468.81733122
• SMILES: n1(c2ccc(cc2)NC=C(C#N)C#N)c(c(c(n1)Br)Br)Br
• Canonical SMILES: N#CC(=CNc1ccc(cc1)n1nc(c(c1Br)Br)Br)C#N
• InChI: InChI=1S/C13H6Br3N5/c14-11-12(15)20-21(13(11)16)10-3-1-9(2-4-10)19-7-8(5-17)6-18/h1-4,7,19H
• InChIKey: TWEBKQIBQGSQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117476
• PubChem SID: 162043784
• PubChem CID: 2774585

CALCULATED PROPERTIES

• Acid pKa: 14.901373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7112646
• LogD (pH = 7.4): 3.7112648
• Log P: 3.7112648
• Molar Refractivity: 93.1468 cm^3
• Polarizability: 34.314255 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true