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

• ChemBase ID: 101886
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: c1(c(cnn1c1ccc([N+](=O)[O-])cc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
• InChIKey: IQYXMFOQGPEJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16459-35-1
• MDL Number: MFCD00277862
• PubChem SID: 162088003
• PubChem CID: 2727506

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2695923
• LogD (pH = 7.4): 2.2696972
• Log P: 2.2696984
• Molar Refractivity: 72.472 cm^3
• Polarizability: 26.745884 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%; 97%