ethyl 4-nitro-1H-pyrazole-5-carboxylate

• ChemBase ID: 287694
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: O=C(c1c([N+](=O)[O-])cn[nH]1)OCC
• Canonical SMILES: [O-][N+](=O)c1cn[nH]c1C(=O)OCC
• InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3H,2H2,1H3,(H,7,8)
• InChIKey: GNGKEGKMDXAMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-nitro-1H-pyrazole-5-carboxylate; ethyl 4-nitro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-nitro-2H-pyrazole-3-carboxylate; ethyl 4-nitro-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-nitro-1H-pyrazole-3-carboxylate; 4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 55864-87-4
• PubChem SID: 180673225
• PubChem CID: 338416

CALCULATED PROPERTIES

• Acid pKa: 9.299229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7634808
• LogD (pH = 7.4): 0.758147
• Log P: 0.76354927
• Molar Refractivity: 42.4678 cm^3
• Polarizability: 15.541465 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%