2-(4-nitro-1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37449
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1(ncc(c1)[N+](=O)[O-])CC=O
• Canonical SMILES: O=CCn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O3/c9-2-1-7-4-5(3-6-7)8(10)11/h2-4H,1H2
• InChIKey: BOLNBCATWDLDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)acetaldehyde
• Synonyms: (4-Nitro-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD04969647
• PubChem SID: 161000756
• PubChem CID: 25220516

CALCULATED PROPERTIES

• Acid pKa: 12.849875
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33954403
• LogD (pH = 7.4): -0.33954445
• Log P: -0.3395429
• Molar Refractivity: 47.4453 cm^3
• Polarizability: 12.972197 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false