5-chloro-2-methylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 288657
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Cc1nn2ccc(Cl)nc2c1
• Canonical SMILES: Clc1ccn2c(n1)cc(n2)C
• InChI: InChI=1S/C7H6ClN3/c1-5-4-7-9-6(8)2-3-11(7)10-5/h2-4H,1H3
• InChIKey: CFBYPOBAHXWIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-chloro-2-methylpyrazolo[1,5-a]pyrimidine
• Synonyms: 5-Chloro-2-methylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 189116-36-7
• PubChem SID: 180674188
• PubChem CID: 46941645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6083292
• LogD (pH = 7.4): 1.6085616
• Log P: 1.6085646
• Molar Refractivity: 54.2312 cm^3
• Polarizability: 16.124163 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%