pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

• ChemBase ID: 267454
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: n12c(ncc(c1)C=O)ccn2
• Canonical SMILES: O=Cc1cnc2n(c1)ncc2
• InChI: InChI=1S/C7H5N3O/c11-5-6-3-8-7-1-2-9-10(7)4-6/h1-5H
• InChIKey: WDKZIYWLVBVKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• Synonyms: pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

Database IDs

• MDL Number: MFCD13179642
• PubChem SID: 164323364
• PubChem CID: 50990809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36544138
• LogD (pH = 7.4): 0.36547455
• Log P: 0.36547497
• Molar Refractivity: 50.3576 cm^3
• Polarizability: 14.31454 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.344

Product Information

• Purity: 95%