6-formylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 261649
• Molecular Formular: C8H4N4O
• Molecular Mass: 172.14356
• Monoisotopic Mass: 172.03851077
• SMILES: c12n(ncc2C#N)cc(cn1)C=O
• Canonical SMILES: O=Cc1cnc2n(c1)ncc2C#N
• InChI: InChI=1S/C8H4N4O/c9-1-7-3-11-12-4-6(5-13)2-10-8(7)12/h2-5H
• InChIKey: YRXCWLJVNBJLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-formylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 6-formylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 6-formylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD18089373
• PubChem SID: 164317559
• PubChem CID: 50990808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22156812
• LogD (pH = 7.4): 0.22157112
• Log P: 0.22157115
• Molar Refractivity: 56.0792 cm^3
• Polarizability: 16.18124 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.19

Product Information

• Purity: 95%