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

• ChemBase ID: 278253
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1([N+](=O)[O-])cn(nc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1ncc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N3O4/c1-4(6(10)11)8-3-5(2-7-8)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: DFIHSEMOTFEFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04113971
• PubChem SID: 164334163
• PubChem CID: 3156567

CALCULATED PROPERTIES

• Acid pKa: 2.5517907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4613645
• LogD (pH = 7.4): -3.1213696
• Log P: 0.38783762
• Molar Refractivity: 52.8646 cm^3
• Polarizability: 15.326562 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%