7-chloro-3-(2-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 118756
• Molecular Formular: C14H11Cl2N3
• Molecular Mass: 292.16324
• Monoisotopic Mass: 291.03300273
• SMILES: c12n(nc(c1c1c(Cl)cccc1)C)c(cc(n2)C)Cl
• Canonical SMILES: Cc1cc(Cl)n2c(n1)c(c(n2)C)c1ccccc1Cl
• InChI: InChI=1S/C14H11Cl2N3/c1-8-7-12(16)19-14(17-8)13(9(2)18-19)10-5-3-4-6-11(10)15/h3-7H,1-2H3
• InChIKey: VWRBNIHABKVLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-3-(2-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-3-(2-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD06779699
• PubChem SID: 162102587
• PubChem CID: 4908382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.485935
• LogD (pH = 7.4): 3.486037
• Log P: 3.4860384
• Molar Refractivity: 87.7035 cm^3
• Polarizability: 30.648659 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.025

Product Information

• Purity: 95+%