ethyl 3-methyl-4-nitro-1H-pyrazole-5-carboxylate

• ChemBase ID: 54239
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1([N+](=O)[O-])c(C)n[nH]c1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4/c1-3-14-7(11)5-6(10(12)13)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
• InChIKey: SEOSHNJYGNBYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-nitro-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-nitro-2H-pyrazole-3-carboxylate
• Synonyms: 5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02947463
• PubChem SID: 162059002
• PubChem CID: 12941336

CALCULATED PROPERTIES

• Acid pKa: 6.4651666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5855332
• LogD (pH = 7.4): -0.2705702
• Log P: 0.6290702
• Molar Refractivity: 48.313 cm^3
• Polarizability: 17.26959 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%