3-(4-nitro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 33641
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(cn(nc1)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c10-6(11)1-2-8-4-5(3-7-8)9(12)13/h3-4H,1-2H2,(H,10,11)
• InChIKey: DRVNKZUIVXMXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-nitropyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Nitro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03074554
• PubChem SID: 160996948
• PubChem CID: 1229867

CALCULATED PROPERTIES

• Acid pKa: 2.8846018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.511438
• LogD (pH = 7.4): -3.4308112
• Log P: 0.056086108
• Molar Refractivity: 53.0701 cm^3
• Polarizability: 15.327157 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.054

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%