ethyl 5-nitro-1H-pyrazole-3-carboxylate

• ChemBase ID: 43488
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(cc(n[nH]1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(n[nH]1)C(=O)OCC
• InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)4-3-5(8-7-4)9(11)12/h3H,2H2,1H3,(H,7,8)
• InChIKey: SNZZJCBTYCCHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 5-nitro-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 39846-84-9
• MDL Number: MFCD04971172
• PubChem SID: 162048251
• PubChem CID: 1276706

CALCULATED PROPERTIES

• Acid pKa: 6.1966643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77540356
• LogD (pH = 7.4): -0.23370768
• Log P: 0.85284024
• Molar Refractivity: 41.7211 cm^3
• Polarizability: 15.544584 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%