2-methyl-5-(pyrrolidin-1-yl)pyrazolo[1,5-a]quinazoline-3-carbaldehyde

• ChemBase ID: 251056
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12n(nc(c2C=O)C)c2c(c(n1)N1CCCC1)cccc2
• Canonical SMILES: O=Cc1c(C)nn2c1nc(N1CCCC1)c1c2cccc1
• InChI: InChI=1S/C16H16N4O/c1-11-13(10-21)16-17-15(19-8-4-5-9-19)12-6-2-3-7-14(12)20(16)18-11/h2-3,6-7,10H,4-5,8-9H2,1H3
• InChIKey: LJEXAZUJVNGKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(pyrrolidin-1-yl)pyrazolo[1,5-a]quinazoline-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-5-(pyrrolidin-1-yl)pyrazolo[1,5-a]quinazoline-3-carbaldehyde
• Synonyms: 2-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]quinazoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD03475582
• PubChem SID: 164306966
• PubChem CID: 2314078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6240008
• LogD (pH = 7.4): 2.6240215
• Log P: 2.6240218
• Molar Refractivity: 93.5599 cm^3
• Polarizability: 31.32729 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.547

Product Information

• Purity: 95%