1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 234119
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: n1n(cc(c1c1ccc(OC(C)C)cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)OC(C)C)c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-14(2)23-18-10-8-15(9-11-18)19-16(13-22)12-21(20-19)17-6-4-3-5-7-17/h3-14H,1-2H3
• InChIKey: OCZGCMFPLUPIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-isopropoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03465122
• PubChem SID: 164290029
• PubChem CID: 2119468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4203415
• LogD (pH = 7.4): 4.420354
• Log P: 4.420354
• Molar Refractivity: 91.3985 cm^3
• Polarizability: 36.51518 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.052

Product Information

• Purity: 95%