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

• ChemBase ID: 278267
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1([N+](=O)[O-])cn(nc1)C(C(=O)O)CC
• Canonical SMILES: CCC(n1ncc(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H9N3O4/c1-2-6(7(11)12)9-4-5(3-8-9)10(13)14/h3-4,6H,2H2,1H3,(H,11,12)
• InChIKey: WCWIOBFYLVTFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967807
• PubChem SID: 164334177
• PubChem CID: 17024692

CALCULATED PROPERTIES

• Acid pKa: 2.7288082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7928596
• LogD (pH = 7.4): -2.5889482
• Log P: 0.91036004
• Molar Refractivity: 57.3886 cm^3
• Polarizability: 17.125217 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%