pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 38064
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: c12c(cnn1cccn2)C#N
• Canonical SMILES: N#Cc1cnn2c1nccc2
• InChI: InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H
• InChIKey: RRHORVAOECWFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: Pyrazolo[1,5-a]pyrimidine-3-carbonitrile; 3-Cyanopyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 25939-87-1
• MDL Number: MFCD01927799
• PubChem SID: 161001371
• PubChem CID: 819275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50906575
• LogD (pH = 7.4): 0.5090688
• Log P: 0.5090688
• Molar Refractivity: 49.4952 cm^3
• Polarizability: 14.241617 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%