3,5-dichloro-2-methylpyrazolo[1,5-a]quinazoline

• ChemBase ID: 250649
• Molecular Formular: C11H7Cl2N3
• Molecular Mass: 252.09938
• Monoisotopic Mass: 251.0017026
• SMILES: c12n(nc(c2Cl)C)c2c(c(n1)Cl)cccc2
• Canonical SMILES: Cc1nn2c(c1Cl)nc(c1c2cccc1)Cl
• InChI: InChI=1S/C11H7Cl2N3/c1-6-9(12)11-14-10(13)7-4-2-3-5-8(7)16(11)15-6/h2-5H,1H3
• InChIKey: BLKAQFDRUJKGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-methylpyrazolo[1,5-a]quinazoline
• IUPAC Traditional name: 3,5-dichloro-2-methylpyrazolo[1,5-a]quinazoline
• Synonyms: 3,5-dichloro-2-methylpyrazolo[1,5-a]quinazoline

Database IDs

• MDL Number: MFCD07355837
• PubChem SID: 164306559
• PubChem CID: 7131318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2314782
• LogD (pH = 7.4): 3.231487
• Log P: 3.2314873
• Molar Refractivity: 75.3637 cm^3
• Polarizability: 25.522566 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 4.058

Product Information

• Purity: 95%