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

• ChemBase ID: 267455
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c12c(cnn1cc(cn2)C=O)C(=O)N
• Canonical SMILES: O=Cc1cnc2n(c1)ncc2C(=O)N
• InChI: InChI=1S/C8H6N4O2/c9-7(14)6-2-11-12-3-5(4-13)1-10-8(6)12/h1-4H,(H2,9,14)
• InChIKey: GTSNCTFMMWKAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380599
• PubChem SID: 164323365
• PubChem CID: 50989583

CALCULATED PROPERTIES

• Acid pKa: 12.287679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7838882
• LogD (pH = 7.4): -0.78387976
• Log P: -0.78388476
• Molar Refractivity: 59.436 cm^3
• Polarizability: 17.2464 Å^3
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.834

Product Information

• Purity: 95%