2-methylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde

• ChemBase ID: 264247
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n12c(cc(n1)C)ncc(c2)C=O
• Canonical SMILES: Cc1cc2n(n1)cc(cn2)C=O
• InChI: InChI=1S/C8H7N3O/c1-6-2-8-9-3-7(5-12)4-11(8)10-6/h2-5H,1H3
• InChIKey: MWUUUHFCGSTSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• IUPAC Traditional name: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• Synonyms: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde

Database IDs

• MDL Number: MFCD13196291
• PubChem SID: 164320157
• PubChem CID: 45792526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4965619
• LogD (pH = 7.4): 0.49684158
• Log P: 0.49684513
• Molar Refractivity: 54.9491 cm^3
• Polarizability: 16.068743 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): 0.613

Product Information

• Purity: 95%