4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 121110
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c([nH]nc1C(C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(n[nH]c1C(=O)O)C(C)C
• InChI: InChI=1S/C7H9N3O4/c1-3(2)4-6(10(13)14)5(7(11)12)9-8-4/h3H,1-2H3,(H,8,9)(H,11,12)
• InChIKey: KASVWBYINCPZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid; 4-nitro-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-4-nitro-1H-pyrazole-3-carboxylic acid; 5-isopropyl-4-nitro-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid; 3-isopropyl-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09052668
• PubChem SID: 162215463
• PubChem CID: 12150601

CALCULATED PROPERTIES

• Acid pKa: 3.43602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70515996
• LogD (pH = 7.4): -2.0450077
• Log P: 1.3479037
• Molar Refractivity: 48.0996 cm^3
• Polarizability: 17.045303 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%