2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one

• ChemBase ID: 41928
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12n(nc(c2)C)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1nn2c(c1)[nH]c(=O)c1c2cccc1
• InChI: InChI=1S/C11H9N3O/c1-7-6-10-12-11(15)8-4-2-3-5-9(8)14(10)13-7/h2-6H,1H3,(H,12,15)
• InChIKey: RFGCWJZOFBNOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H,5H-pyrazolo[1,5-a]quinazolin-5-one
• IUPAC Traditional name: 2-methyl-4H-pyrazolo[1,5-a]quinazolin-5-one
• Synonyms: 4,5-Dihydro-2-methyl-5-oxopyrazolo[1,5-a]quinazoline; 2-Methylpyrazolo[1,5-a]quinazolin-5(4H)-one

Database IDs

• CAS Number: 25468-50-2
• MDL Number: MFCD02696475
• PubChem SID: 162046691
• PubChem CID: 1481832

CALCULATED PROPERTIES

• Acid pKa: 11.269298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3983629
• LogD (pH = 7.4): 1.3983088
• Log P: 1.3983645
• Molar Refractivity: 57.74 cm^3
• Polarizability: 21.455357 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C; 288 - 290 °C; 288-290°C
• Hydrophobicity(logP): 1.409

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%