methyl 3-(4-nitrophenyl)-2,3-dihydro-1H-pyrazole-3-carboxylate

• ChemBase ID: 92864
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: N1NC(c2ccc(cc2)[N+](=O)[O-])(C=C1)C(=O)OC
• Canonical SMILES: COC(=O)C1(NNC=C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O4/c1-18-10(15)11(6-7-12-13-11)8-2-4-9(5-3-8)14(16)17/h2-7,12-13H,1H3
• InChIKey: PAGXWYRZBXHOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-nitrophenyl)-2,3-dihydro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 3-(4-nitrophenyl)-1,2-dihydropyrazole-3-carboxylate
• Synonyms: Methyl 3-(4-nitrophenyl)-1H-pyrazole-3-acetate

Database IDs

• MDL Number: MFCD08445486
• PubChem SID: 162079562
• PubChem CID: 2736914

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1136494
• LogD (pH = 7.4): 1.1188592
• Log P: 1.1189259
• Molar Refractivity: 84.6033 cm^3
• Polarizability: 23.830513 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true