3-(dimethylamino)-2-(4-nitro-1H-pyrazol-3-yl)prop-2-enal

• ChemBase ID: 76585
• Molecular Formular: C8H10N4O3
• Molecular Mass: 210.19
• Monoisotopic Mass: 210.0752902
• SMILES: n1c(/C(=C/N(C)C)/C=O)c(c[nH]1)[N+](=O)[O-]
• Canonical SMILES: O=C/C(=C\N(C)C)/c1n[nH]cc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N4O3/c1-11(2)4-6(5-13)8-7(12(14)15)3-9-10-8/h3-5H,1-2H3,(H,9,10)
• InChIKey: SUGVIGXHFTXDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(4-nitro-1H-pyrazol-3-yl)prop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-(4-nitro-1H-pyrazol-3-yl)prop-2-enal
• Synonyms: 3-(Dimethylamino)-2-(4-nitro-1H-pyrazol-3-yl)acrylaldehyde; 3-[2-(Dimethylamino)-1-formylvinyl]-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD01872210
• PubChem SID: 162041489
• PubChem CID: 702698

CALCULATED PROPERTIES

• Acid pKa: 8.9408045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2367284
• LogD (pH = 7.4): 0.2476725
• Log P: 0.2604723
• Molar Refractivity: 55.1627 cm^3
• Polarizability: 19.382786 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant