5-amino-1-(3-bromophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290359
• Molecular Formular: C11H9BrN4
• Molecular Mass: 277.11996
• Monoisotopic Mass: 276.00105831
• SMILES: N#Cc1c(N)n(c2cccc(Br)c2)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1cccc(c1)Br
• InChI: InChI=1S/C11H9BrN4/c1-7-10(6-13)11(14)16(15-7)9-4-2-3-8(12)5-9/h2-5H,14H2,1H3
• InChIKey: MMFBOTSACKFHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-bromophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(3-bromophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(3-bromophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1072944-89-8
• PubChem SID: 180675890
• PubChem CID: 46739202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0740814
• LogD (pH = 7.4): 2.0756285
• Log P: 2.0756483
• Molar Refractivity: 66.3093 cm^3
• Polarizability: 24.903955 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%