methyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 113710
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(cc(n[nH]1)c1cc([N+](=O)[O-])ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c1-18-11(15)10-6-9(12-13-10)7-3-2-4-8(5-7)14(16)17/h2-6H,1H3,(H,12,13)
• InChIKey: RFOQKPPKEWYELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(3-nitrophenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD05679986
• PubChem SID: 162098958
• PubChem CID: 3364545

CALCULATED PROPERTIES

• Acid pKa: 8.501566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1735394
• LogD (pH = 7.4): 2.1417267
• Log P: 2.1739678
• Molar Refractivity: 63.7371 cm^3
• Polarizability: 24.411932 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.334

Product Information

• Purity: 95+%