7-aminopyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

• ChemBase ID: 76679
• Molecular Formular: C8H4N6
• Molecular Mass: 184.15756
• Monoisotopic Mass: 184.04974416
• SMILES: n12c(c(C#N)cn1)ncc(c2N)C#N
• Canonical SMILES: N#Cc1cnc2n(c1N)ncc2C#N
• InChI: InChI=1S/C8H4N6/c9-1-5-3-12-8-6(2-10)4-13-14(8)7(5)11/h3-4H,11H2
• InChIKey: NXEKAPRNZKNMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminopyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
• IUPAC Traditional name: 7-aminopyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
• Synonyms: 7-Amino-3-cyanopyrazolo[1,5-a]pyrimidin-6-yl cyanide; 7-Aminopyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile

Database IDs

• MDL Number: MFCD01812292
• PubChem SID: 162041583
• PubChem CID: 722521

CALCULATED PROPERTIES

• Polarizability: 17.259926 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3744732
• LogD (pH = 7.4): -0.37447
• Log P: -0.37446994
• Molar Refractivity: 59.1705 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant