7-amino-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 124209
• Molecular Formular: C13H9N5
• Molecular Mass: 235.24406
• Monoisotopic Mass: 235.08579531
• SMILES: n12c(ncc(c1N)c1ccccc1)c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1ncc(c2N)c1ccccc1
• InChI: InChI=1S/C13H9N5/c14-6-10-7-17-18-12(15)11(8-16-13(10)18)9-4-2-1-3-5-9/h1-5,7-8H,15H2
• InChIKey: BPTOYHTWFIZGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-amino-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-amino-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• PubChem SID: 162218562
• PubChem CID: 1079885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4166278
• LogD (pH = 7.4): 1.4166589
• Log P: 1.4166592
• Molar Refractivity: 78.5851 cm^3
• Polarizability: 26.316908 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true