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

• ChemBase ID: 28542
• Molecular Formular: C14H15IN2O2
• Molecular Mass: 370.18557
• Monoisotopic Mass: 370.01782573
• SMILES: n1(nc(c(c1C)I)C)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)I)C)C=O
• InChI: InChI=1S/C14H15IN2O2/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: CGSWKTNGCKSNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09878857
• PubChem SID: 160991849
• PubChem CID: 25219049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9395154
• LogD (pH = 7.4): 2.9402764
• Log P: 2.9402862
• Molar Refractivity: 95.7249 cm^3
• Polarizability: 31.593493 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