3-(4-butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231227
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: n1n(cc(c1c1cc(c(cc1)OCCCC)F)C=O)c1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1F)c1nn(cc1C=O)c1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c1-2-3-11-25-19-10-9-15(12-18(19)21)20-16(14-24)13-23(22-20)17-7-5-4-6-8-17/h4-10,12-14H,2-3,11H2,1H3
• InChIKey: UCBJBSRBZUSZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-Butoxy-3-fluoro-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03972113
• PubChem SID: 164287137
• PubChem CID: 2410986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.113561
• LogD (pH = 7.4): 5.113572
• Log P: 5.113572
• Molar Refractivity: 96.3211 cm^3
• Polarizability: 37.95204 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.882

Product Information

• Purity: 95%