2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 268258
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: n1(cc([N+](=O)[O-])cn1)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(n1ncc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C7H9N3O4/c1-7(2,6(11)12)9-4-5(3-8-9)10(13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: PWRIICHRJLLUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(4-nitropyrazol-1-yl)propanoic acid
• Synonyms: 2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04967197
• PubChem SID: 164324168
• PubChem CID: 7017087

CALCULATED PROPERTIES

• Acid pKa: 2.6856043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.919081
• LogD (pH = 7.4): -2.6814756
• Log P: 0.8206035
• Molar Refractivity: 57.5779 cm^3
• Polarizability: 17.12508 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.421

Product Information

• Purity: 95%