4-(tribromo-1H-pyrazol-1-yl)aniline

• ChemBase ID: 79018
• Molecular Formular: C9H6Br3N3
• Molecular Mass: 395.87604
• Monoisotopic Mass: 392.81118321
• SMILES: n1(c2ccc(cc2)N)c(c(c(n1)Br)Br)Br
• Canonical SMILES: Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C9H6Br3N3/c10-7-8(11)14-15(9(7)12)6-3-1-5(13)2-4-6/h1-4H,13H2
• InChIKey: JAGVFCQRKOACRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tribromo-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(tribromopyrazol-1-yl)aniline
• Synonyms: 4-(3,4,5-tribromo-1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD00117474
• PubChem SID: 162043781
• PubChem CID: 2774582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.422071
• LogD (pH = 7.4): 3.4420135
• Log P: 3.4422739
• Molar Refractivity: 72.6127 cm^3
• Polarizability: 27.522144 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true