3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 120830
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(c([nH]nc1C(C)(C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C8H11N3O4/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6/h1-3H3,(H,9,10)(H,12,13)
• InChIKey: OLPKIOKCWXMRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4-nitro-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(tert-butyl)-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215183
• PubChem CID: 22277429

CALCULATED PROPERTIES

• Acid pKa: 3.7148578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.057483155
• LogD (pH = 7.4): -1.5348377
• Log P: 1.7259046
• Molar Refractivity: 52.4977 cm^3
• Polarizability: 18.845783 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true