pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 18404
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12n(ncc1C=O)cccn2
• Canonical SMILES: O=Cc1cnn2c1nccc2
• InChI: InChI=1S/C7H5N3O/c11-5-6-4-9-10-3-1-2-8-7(6)10/h1-5H
• InChIKey: YEYYVEJZJDFREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• Synonyms: Pyrazolo[1,5-a]pyrimidine-3-carbaldehyde; Pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 879072-59-0
• MDL Number: MFCD08056111
• PubChem SID: 160981711
• PubChem CID: 6485991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36546928
• LogD (pH = 7.4): 0.36547488
• Log P: 0.36547497
• Molar Refractivity: 50.3576 cm^3
• Polarizability: 14.320298 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.082

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H5N3O

DETAILS

Sigma Aldrich - CBR00008

Other Notes
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Legal Information
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