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

• ChemBase ID: 270374
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: n12c([nH]c(cc1=O)CCl)ccn2
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)ccn2
• InChI: InChI=1S/C7H6ClN3O/c8-4-5-3-7(12)11-6(10-5)1-2-9-11/h1-3,10H,4H2
• InChIKey: OCDKEETXQYATQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480377
• PubChem SID: 164326284
• PubChem CID: 50988917

CALCULATED PROPERTIES

• Acid pKa: 10.554021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61531746
• LogD (pH = 7.4): 0.6150318
• Log P: 0.61532116
• Molar Refractivity: 47.2407 cm^3
• Polarizability: 16.642975 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.218

Product Information

• Purity: 95%