3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 28540
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: n1(ncc(c1)Br)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)Br)C=O
• InChI: InChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
• InChIKey: ISRSQWIEFFNTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(4-bromopyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114954
• PubChem SID: 160991847
• PubChem CID: 3294634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4491415
• LogD (pH = 7.4): 2.4491625
• Log P: 2.4491627
• Molar Refractivity: 80.244 cm^3
• Polarizability: 25.760988 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.808

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%