3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25931
• Molecular Formular: C19H17FN2O3
• Molecular Mass: 340.3482832
• Monoisotopic Mass: 340.12232063
• SMILES: c1(c(nn(c1)Cc1c(F)cccc1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1ccccc1F
• InChI: InChI=1S/C19H17FN2O3/c1-24-17-8-7-13(9-18(17)25-2)19-15(12-23)11-22(21-19)10-14-5-3-4-6-16(14)20/h3-9,11-12H,10H2,1-2H3
• InChIKey: OEHUYSSVTGORJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1-(2-fluorobenzyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422362
• PubChem SID: 160989238
• PubChem CID: 19619718

CALCULATED PROPERTIES

• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6984918
• LogD (pH = 7.4): 3.6985161
• Log P: 3.6985164
• Molar Refractivity: 104.065 cm^3
• Polarizability: 36.027077 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false