5-(chloromethyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 28102
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: n12c(c(c(n1)COC)c1ccc(cc1)OC)[nH]c(cc2=O)CCl
• Canonical SMILES: COCc1nn2c(c1c1ccc(cc1)OC)[nH]c(cc2=O)CCl
• InChI: InChI=1S/C16H16ClN3O3/c1-22-9-13-15(10-3-5-12(23-2)6-4-10)16-18-11(8-17)7-14(21)20(16)19-13/h3-7,18H,8-9H2,1-2H3
• InChIKey: WPTSOBDQPDBXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(chloromethyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(Chloromethyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• MDL Number: MFCD09971985
• PubChem SID: 160991409
• PubChem CID: 16766291

CALCULATED PROPERTIES

• Acid pKa: 11.347248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0621204
• LogD (pH = 7.4): 2.0620773
• Log P: 2.0621238
• Molar Refractivity: 89.885 cm^3
• Polarizability: 34.389835 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false