5-(chloromethyl)-3-(4-chlorophenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 124067
• Molecular Formular: C13H9Cl2N3O
• Molecular Mass: 294.13606
• Monoisotopic Mass: 293.01226728
• SMILES: c12n(ncc1c1ccc(cc1)Cl)c(=O)cc([nH]2)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)c(cn2)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9Cl2N3O/c14-6-10-5-12(19)18-13(17-10)11(7-16-18)8-1-3-9(15)4-2-8/h1-5,7,17H,6H2
• InChIKey: JKPOWOQXWQATSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-chlorophenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-chlorophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(chloromethyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• PubChem SID: 162218420
• PubChem CID: 16762319

CALCULATED PROPERTIES

• Acid pKa: 11.354163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8665879
• LogD (pH = 7.4): 2.8665454
• Log P: 2.8665912
• Molar Refractivity: 77.1817 cm^3
• Polarizability: 29.369179 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true