3-bromo-7-cyclohexyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 289027
• Molecular Formular: C14H18BrN3
• Molecular Mass: 308.21682
• Monoisotopic Mass: 307.06840959
• SMILES: Cc1nc2c(Br)c(C)nn2c(C2CCCCC2)c1
• Canonical SMILES: Cc1cc(C2CCCCC2)n2c(n1)c(Br)c(n2)C
• InChI: InChI=1S/C14H18BrN3/c1-9-8-12(11-6-4-3-5-7-11)18-14(16-9)13(15)10(2)17-18/h8,11H,3-7H2,1-2H3
• InChIKey: VWKBWKCAVZAANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-cyclohexyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-bromo-7-cyclohexyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 3-Bromo-7-cyclohexyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 1263286-18-5
• MDL Number: MFCD12924857
• PubChem SID: 180674558
• PubChem CID: 46835544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6414177
• LogD (pH = 7.4): 3.6415012
• Log P: 3.6415021
• Molar Refractivity: 86.7255 cm^3
• Polarizability: 28.927671 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%