4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 64589
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c12n(ncc1)CCCN2
• Canonical SMILES: C1CCn2c(N1)ccn2
• InChI: InChI=1S/C6H9N3/c1-3-7-6-2-4-8-9(6)5-1/h2,4,7H,1,3,5H2
• InChIKey: HJFZVTDRWQVFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• Synonyms: 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine; 4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 126352-69-0
• MDL Number: MFCD08273904
• PubChem SID: 162030328
• PubChem CID: 15077741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15167584
• LogD (pH = 7.4): -0.14843172
• Log P: -0.14839019
• Molar Refractivity: 47.3049 cm^3
• Polarizability: 12.990599 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%