methyl 2-(4-nitro-1H-pyrazol-1-yl)acetate

• ChemBase ID: 71790
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: n1(cc(cn1)[N+](=O)[O-])CC(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC(=O)OC
• InChI: InChI=1S/C6H7N3O4/c1-13-6(10)4-8-3-5(2-7-8)9(11)12/h2-3H,4H2,1H3
• InChIKey: GEADOFDFVOSIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-nitro-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-nitropyrazol-1-yl)acetate
• Synonyms: Methyl (4-nitro-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD00297173
• PubChem SID: 162037172
• PubChem CID: 4986742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03503363
• LogD (pH = 7.4): -0.035032585
• Log P: -0.035032574
• Molar Refractivity: 53.1398 cm^3
• Polarizability: 15.551285 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.428

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%