ethyl 1-(2,4-dinitrophenyl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 37085
• Molecular Formular: C13H12N4O6
• Molecular Mass: 320.25758
• Monoisotopic Mass: 320.07568412
• SMILES: n1cc(c(n1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H12N4O6/c1-3-23-13(18)10-7-14-15(8(10)2)11-5-4-9(16(19)20)6-12(11)17(21)22/h4-7H,3H2,1-2H3
• InChIKey: PNUVLRMIULXKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,4-dinitrophenyl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
• Synonyms: Ethyl 1-(2,4-dinitrophenyl)-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00233460
• PubChem SID: 161000392
• PubChem CID: 25220454

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4988666
• LogD (pH = 7.4): 2.4988787
• Log P: 2.498879
• Molar Refractivity: 80.9927 cm^3
• Polarizability: 29.355412 Å^3
• Polar Surface Area: 135.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false