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

• ChemBase ID: 262045
• Molecular Formular: C10H7BrN4
• Molecular Mass: 263.09338
• Monoisotopic Mass: 261.98540824
• SMILES: n1(c(c(cn1)C#N)N)c1ccc(cc1)Br
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
• InChIKey: VWTGKVYPKFTDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00128292
• PubChem SID: 164317955
• PubChem CID: 219733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9441317
• LogD (pH = 7.4): 1.9442763
• Log P: 1.9442782
• Molar Refractivity: 61.7178 cm^3
• Polarizability: 23.156126 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%