5-chloro-2-methylpyrazolo[1,5-a]quinazoline

• ChemBase ID: 250701
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: c12n(nc(c2)C)c2c(c(n1)Cl)cccc2
• Canonical SMILES: Cc1nn2c(c1)nc(c1c2cccc1)Cl
• InChI: InChI=1S/C11H8ClN3/c1-7-6-10-13-11(12)8-4-2-3-5-9(8)15(10)14-7/h2-6H,1H3
• InChIKey: QIFCCQKLBWWJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyrazolo[1,5-a]quinazoline
• IUPAC Traditional name: 5-chloro-2-methylpyrazolo[1,5-a]quinazoline
• Synonyms: 5-chloro-2-methylpyrazolo[1,5-a]quinazoline

Database IDs

• MDL Number: MFCD08271781
• PubChem SID: 164306611
• PubChem CID: 7131390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6273837
• LogD (pH = 7.4): 2.627442
• Log P: 2.6274426
• Molar Refractivity: 70.5589 cm^3
• Polarizability: 23.594427 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%