3-(1H-pyrazol-4-yl)benzaldehyde

• ChemBase ID: 90784
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1cc(c[nH]1)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C10H8N2O/c13-7-8-2-1-3-9(4-8)10-5-11-12-6-10/h1-7H,(H,11,12)
• InChIKey: GDWDRHYXAYPNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)benzaldehyde
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)benzaldehyde
• Synonyms: 3-(1H-Pyrazol-4-yl)benzaldehyde 95%

Database IDs

• MDL Number: MFCD08056281
• PubChem SID: 162077515
• PubChem CID: 26967170

CALCULATED PROPERTIES

• Acid pKa: 14.559536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6370747
• LogD (pH = 7.4): 1.6371565
• Log P: 1.6371576
• Molar Refractivity: 51.4656 cm^3
• Polarizability: 19.999876 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true