1-[2-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 82423
• Molecular Formular: C15H12ClN3O
• Molecular Mass: 285.72828
• Monoisotopic Mass: 285.0668897
• SMILES: n12c(cc(n1)c1ccc(cc1)Cl)ncc(c2C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1nn2c(c1)ncc(c2C)C(=O)C
• InChI: InChI=1S/C15H12ClN3O/c1-9-13(10(2)20)8-17-15-7-14(18-19(9)15)11-3-5-12(16)6-4-11/h3-8H,1-2H3
• InChIKey: VCZCNKURKQUDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• Synonyms: 1-[2-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

Database IDs

• CAS Number: 175201-63-5
• MDL Number: MFCD00067917
• PubChem SID: 162069542
• PubChem CID: 677918

CALCULATED PROPERTIES

• Acid pKa: 15.423574
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0472627
• LogD (pH = 7.4): 3.0473013
• Log P: 3.0473018
• Molar Refractivity: 88.8951 cm^3
• Polarizability: 30.698887 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true