2-(hydroxymethyl)-5H,6H-pyrazolo[1,5-c]quinazolin-5-one

• ChemBase ID: 129009
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: OCc1cc2c3ccccc3[nH]c(=O)n2n1
• Canonical SMILES: OCc1nn2c(c1)c1ccccc1[nH]c2=O
• InChI: InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-5,15H,6H2,(H,12,16)
• InChIKey: XLUKOGNIEDDIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5H,6H-pyrazolo[1,5-c]quinazolin-5-one
• IUPAC Traditional name: pirquinozol
• Synonyms: Pirquinozol

Database IDs

• CAS Number: 65950-99-4
• PubChem SID: 162223311
• PubChem CID: 47783
• Chemspider ID: 11317704
• KEGG ID: D05516
• Unique Ingredient Identifier: D16HG4V2UC
• Wikipedia Title: Pirquinozol

CALCULATED PROPERTIES

• Acid pKa: 10.6937275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5939714
• LogD (pH = 7.4): 0.59376425
• Log P: 0.593974
• Molar Refractivity: 59.3969 cm^3
• Polarizability: 22.833975 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled