3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228981
• Molecular Formular: C19H12N2O3
• Molecular Mass: 316.31018
• Monoisotopic Mass: 316.08479225
• SMILES: c1(c2nn(cc2C=O)c2ccccc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=Cc1cn(nc1c1cc2ccccc2oc1=O)c1ccccc1
• InChI: InChI=1S/C19H12N2O3/c22-12-14-11-21(15-7-2-1-3-8-15)20-18(14)16-10-13-6-4-5-9-17(13)24-19(16)23/h1-12H
• InChIKey: RIRMCVUMCVWVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD01238731
• PubChem SID: 164284891
• PubChem CID: 818150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6356175
• LogD (pH = 7.4): 3.6356187
• Log P: 3.6356187
• Molar Refractivity: 90.5744 cm^3
• Polarizability: 34.339504 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%