7-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 163024
• Molecular Formular: C13H7BrN4
• Molecular Mass: 299.12548
• Monoisotopic Mass: 297.98540824
• SMILES: c1ccc(cc1c1n2c(ncc1)c(cn2)C#N)Br
• Canonical SMILES: N#Cc1cnn2c1nccc2c1cccc(c1)Br
• InChI: InChI=1S/C13H7BrN4/c14-11-3-1-2-9(6-11)12-4-5-16-13-10(7-15)8-17-18(12)13/h1-6,8H
• InChIKey: YKKBPEKMOUHSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-(3-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-(3-Bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• CAS Number: 933054-30-9
• PubChem SID: 162257159
• PubChem CID: 46780902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.845045
• LogD (pH = 7.4): 2.845048
• Log P: 2.845048
• Molar Refractivity: 82.1317 cm^3
• Polarizability: 27.874466 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform