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

• ChemBase ID: 33643
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(nn(cc1)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c10-6(11)2-4-8-3-1-5(7-8)9(12)13/h1,3H,2,4H2,(H,10,11)
• InChIKey: AFWPVKFJLIAARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419659
• PubChem SID: 160996950
• PubChem CID: 7018453

CALCULATED PROPERTIES

• Acid pKa: 2.9962504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.815452
• LogD (pH = 7.4): -2.8244922
• Log P: 0.65054363
• Molar Refractivity: 53.3836 cm^3
• Polarizability: 15.335143 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.054

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%