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

• ChemBase ID: 25932
• Molecular Formular: C19H17FN2O3
• Molecular Mass: 340.3482832
• Monoisotopic Mass: 340.12232063
• SMILES: c1(c(nn(c1)Cc1ccc(F)cc1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O3/c1-24-17-8-5-14(9-18(17)25-2)19-15(12-23)11-22(21-19)10-13-3-6-16(20)7-4-13/h3-9,11-12H,10H2,1-2H3
• InChIKey: CUNGKZHYSMLVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422364
• PubChem SID: 160989239
• PubChem CID: 19619720

CALCULATED PROPERTIES

• 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: 36.02535 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false