1-(naphthalen-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 311919
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1(ncc(c1)C=O)c1cc2c(cc1)cccc2
• Canonical SMILES: O=Cc1cnn(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H10N2O/c17-10-11-8-15-16(9-11)14-6-5-12-3-1-2-4-13(12)7-14/h1-10H
• InChIKey: ZQTOQSZEFKUAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(naphthalen-2-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-naphthyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 518023-77-3
• MDL Number: MFCD03780731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7610347
• LogD (pH = 7.4): 2.7610433
• Log P: 2.7610433
• Molar Refractivity: 67.4539 cm^3
• Polarizability: 26.882399 Å^3
• Polar Surface Area: 34.89 Å^2