7-chloro-2,5-dimethyl-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 115059
• Molecular Formular: C15H14ClN3
• Molecular Mass: 271.74476
• Monoisotopic Mass: 271.08762514
• SMILES: n12c(c(c(n1)C)c1cc(ccc1)C)nc(cc2Cl)C
• Canonical SMILES: Cc1cccc(c1)c1c(C)nn2c1nc(C)cc2Cl
• InChI: InChI=1S/C15H14ClN3/c1-9-5-4-6-12(7-9)14-11(3)18-19-13(16)8-10(2)17-15(14)19/h4-8H,1-3H3
• InChIKey: MEKMWDDYOMQGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730300
• PubChem SID: 162101122
• PubChem CID: 45496358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.395308
• LogD (pH = 7.4): 3.3954136
• Log P: 3.395415
• Molar Refractivity: 87.9399 cm^3
• Polarizability: 30.54761 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.77

Product Information

• Purity: 95+%