5,7-dichloro-3-ethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 53423
• Molecular Formular: C8H7Cl2N3
• Molecular Mass: 216.06728
• Monoisotopic Mass: 215.0017026
• SMILES: n12c(nc(cc1Cl)Cl)c(cn2)CC
• Canonical SMILES: CCc1cnn2c1nc(Cl)cc2Cl
• InChI: InChI=1S/C8H7Cl2N3/c1-2-5-4-11-13-7(10)3-6(9)12-8(5)13/h3-4H,2H2,1H3
• InChIKey: QFSOXHZZXZVMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-3-ethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-dichloro-3-ethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 5,7-Dichloro-3-ethylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 779353-64-9
• MDL Number: MFCD08448153
• PubChem SID: 162058186
• PubChem CID: 17750391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7542253
• LogD (pH = 7.4): 2.7542396
• Log P: 2.7542398
• Molar Refractivity: 64.0878 cm^3
• Polarizability: 19.934952 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%