ethyl 3-tert-butyl-1-(3-nitropyridin-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 42456
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)OCC)c1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cc(nn1c1ncccc1[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C15H18N4O4/c1-5-23-14(20)11-9-12(15(2,3)4)17-18(11)13-10(19(21)22)7-6-8-16-13/h6-9H,5H2,1-4H3
• InChIKey: AZRQJKDJUDMPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-(3-nitropyridin-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-(3-nitropyridin-2-yl)pyrazole-3-carboxylate
• Synonyms: Ethyl 3-(tert-butyl)-1-(3-nitro-2-pyridinyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD05021846
• PubChem SID: 162047219
• PubChem CID: 2764430

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5870206
• LogD (pH = 7.4): 3.5870261
• Log P: 3.5870264
• Molar Refractivity: 84.8463 cm^3
• Polarizability: 31.35137 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%