5,7-dichloropyrazolo[1,5-a]pyrimidine

• ChemBase ID: 64650
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: n12c(nc(cc1Cl)Cl)ccn2
• Canonical SMILES: Clc1cc(Cl)n2c(n1)ccn2
• InChI: InChI=1S/C6H3Cl2N3/c7-4-3-5(8)11-6(10-4)1-2-9-11/h1-3H
• InChIKey: JMTFWCYVZOFHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloropyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-dichloropyrazolo[1,5-a]pyrimidine
• Synonyms: 5,7-Dichloropyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 57489-77-7
• MDL Number: MFCD08273918
• PubChem SID: 162030389
• PubChem CID: 11074154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7962306
• LogD (pH = 7.4): 1.7962495
• Log P: 1.7962497
• Molar Refractivity: 54.4456 cm^3
• Polarizability: 16.371489 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%