1-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 235864
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: n1n(cc(c1c1cc(OC)ccc1)C=O)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O2/c1-22-16-4-2-3-12(9-16)17-13(11-21)10-20(19-17)15-7-5-14(18)6-8-15/h2-11H,1H3
• InChIKey: PLMYCIIOLUHFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06358015
• PubChem SID: 164291774
• PubChem CID: 2513291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.789663
• LogD (pH = 7.4): 3.7896729
• Log P: 3.789673
• Molar Refractivity: 82.4475 cm^3
• Polarizability: 32.421307 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.38

Product Information

• Purity: 95%