3-phenylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde

• ChemBase ID: 56064
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: c1n2c(ncc1C=O)c(cn2)c1ccccc1
• Canonical SMILES: O=Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C13H9N3O/c17-9-10-6-14-13-12(7-15-16(13)8-10)11-4-2-1-3-5-11/h1-9H
• InChIKey: XJIDIIQALIVUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• IUPAC Traditional name: 3-phenylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• Synonyms: 3-Phenylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde

Database IDs

• MDL Number: MFCD12197702
• PubChem SID: 162060827
• PubChem CID: 46779156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.012687
• LogD (pH = 7.4): 2.0127
• Log P: 2.0127003
• Molar Refractivity: 75.4938 cm^3
• Polarizability: 25.249891 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false