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

• ChemBase ID: 28539
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(c(n(nc1C)Cc1c(ccc(c1)C=O)OC)C)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)[N+](=O)[O-])C)C=O
• InChI: InChI=1S/C14H15N3O4/c1-9-14(17(19)20)10(2)16(15-9)7-12-6-11(8-18)4-5-13(12)21-3/h4-6,8H,7H2,1-3H3
• InChIKey: LGQORZMQGBSBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)-4-methoxybenzaldehyde; 3-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114924
• PubChem SID: 160991846
• PubChem CID: 673667

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9512552
• LogD (pH = 7.4): 1.9513248
• Log P: 1.9513258
• Molar Refractivity: 89.6871 cm^3
• Polarizability: 28.370388 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false