3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 25855
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: n1(nc(c(c1C)Br)C)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)Br)C)C=O
• InChI: InChI=1S/C14H15BrN2O2/c1-9-14(15)10(2)17(16-9)7-12-6-11(8-18)4-5-13(12)19-3/h4-6,8H,7H2,1-3H3
• InChIKey: IDSBMSXHJNHBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114922
• PubChem SID: 160989162
• PubChem CID: 673646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7793818
• LogD (pH = 7.4): 2.7800853
• Log P: 2.7800941
• Molar Refractivity: 89.9852 cm^3
• Polarizability: 29.250961 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false