4-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde

• ChemBase ID: 310752
• Molecular Formular: C14H10N4O2
• Molecular Mass: 266.2548
• Monoisotopic Mass: 266.08037558
• SMILES: n1(c2cc(ncn2)Oc2ccc(C=O)cc2)nccc1
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ncnc(c1)n1cccn1
• InChI: InChI=1S/C14H10N4O2/c19-9-11-2-4-12(5-3-11)20-14-8-13(15-10-16-14)18-7-1-6-17-18/h1-10H
• InChIKey: WBGLNODRVAPPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[6-(pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde
• Synonyms: 4-{[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]oxy}benzaldehyde

Database IDs

• CAS Number: 1015846-03-3
• MDL Number: MFCD00299070

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5367038
• LogD (pH = 7.4): 2.5372515
• Log P: 2.5372586
• Molar Refractivity: 74.5358 cm^3
• Polarizability: 27.18506 Å^3
• Polar Surface Area: 69.9 Å^2