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

• ChemBase ID: 115060
• Molecular Formular: C16H16ClN3
• Molecular Mass: 285.77134
• Monoisotopic Mass: 285.10327521
• SMILES: c12n(nc(c1c1c(ccc(c1)C)C)C)c(cc(n2)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)c1c(C)nn2c1nc(C)cc2Cl)C
• InChI: InChI=1S/C16H16ClN3/c1-9-5-6-10(2)13(7-9)15-12(4)19-20-14(17)8-11(3)18-16(15)20/h5-8H,1-4H3
• InChIKey: GQBCBUKUBFSNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730301
• PubChem SID: 162100258
• PubChem CID: 45496359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9087298
• LogD (pH = 7.4): 3.9088352
• Log P: 3.9088364
• Molar Refractivity: 92.9811 cm^3
• Polarizability: 32.312805 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.066

Product Information

• Purity: 95+%