2-(1H-pyrazol-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 803586
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: c1(cnc(nc1)n1nccc1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)n1cccn1
• InChI: InChI=1S/C8H6N4O/c13-6-7-4-9-8(10-5-7)12-3-1-2-11-12/h1-6H
• InChIKey: PJUDBKJXRXCNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(pyrazol-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(1H-PYRAZOL-1-YL)PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 1017795-11-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52681714
• LogD (pH = 7.4): 0.526842
• Log P: 0.52684236
• Molar Refractivity: 47.614 cm^3
• Polarizability: 16.895563 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%