ethyl 5-methyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 37086
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1c(ccc(c1)n1ncc(c1C)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3
• InChIKey: CTDHLRBNUZEMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 5-methyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00233459
• PubChem SID: 161000393
• PubChem CID: 2741473

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5588818
• LogD (pH = 7.4): 2.5588946
• Log P: 2.5588946
• Molar Refractivity: 73.668 cm^3
• Polarizability: 27.344418 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false