N,N-dimethyl-N'-[2-(tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide

• ChemBase ID: 79040
• Molecular Formular: C9H13Br3N4
• Molecular Mass: 416.93832
• Monoisotopic Mass: 413.86903244
• SMILES: n1(c(c(c(n1)Br)Br)Br)CC/N=C(/N(C)C)\C
• Canonical SMILES: CN(/C(=N/CCn1nc(c(c1Br)Br)Br)/C)C
• InChI: InChI=1S/C9H13Br3N4/c1-6(15(2)3)13-4-5-16-9(12)7(10)8(11)14-16/h4-5H2,1-3H3
• InChIKey: ZCSRCFBOIALIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-N'-[2-(tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide
• IUPAC Traditional name: N,N-dimethyl-N'-[2-(tribromopyrazol-1-yl)ethyl]ethanimidamide
• Synonyms: N1,N1-dimethyl-N'1-[2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethyl]ethanimidamide

Database IDs

• MDL Number: MFCD00117502
• PubChem SID: 162043803
• PubChem CID: 2774615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17086951
• LogD (pH = 7.4): -0.16527693
• Log P: 2.2445178
• Molar Refractivity: 88.0961 cm^3
• Polarizability: 29.10989 Å^3
• Polar Surface Area: 33.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true