7-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 118758
• Molecular Formular: C14H12ClN3
• Molecular Mass: 257.71818
• Monoisotopic Mass: 257.07197508
• SMILES: n12c(c(c(n1)C)c1ccccc1)nc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)n2c(n1)c(c1ccccc1)c(n2)C
• InChI: InChI=1S/C14H12ClN3/c1-9-8-12(15)18-14(16-9)13(10(2)17-18)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: JOISBKFSEWNWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD11982958
• PubChem SID: 162098688
• PubChem CID: 38999902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8818865
• LogD (pH = 7.4): 2.8819923
• Log P: 2.8819938
• Molar Refractivity: 82.8987 cm^3
• Polarizability: 28.78198 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.435

Product Information

• Purity: 95+%