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

• ChemBase ID: 123895
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: c12n(ncc1c1ccccc1)c(=O)cc([nH]2)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)c(cn2)c1ccccc1
• InChI: InChI=1S/C13H10ClN3O/c14-7-10-6-12(18)17-13(16-10)11(8-15-17)9-4-2-1-3-5-9/h1-6,8,16H,7H2
• InChIKey: PJNZQWXYIDZXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218248
• PubChem CID: 8027218

CALCULATED PROPERTIES

• Acid pKa: 11.354863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.262543
• LogD (pH = 7.4): 2.2625008
• Log P: 2.2625465
• Molar Refractivity: 72.3769 cm^3
• Polarizability: 27.484617 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true