5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 11653
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1([N+](=O)[O-])cn(nc1)Cc1oc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cnn(c1)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C9H7N3O5/c13-9(14)8-2-1-7(17-8)5-11-4-6(3-10-11)12(15)16/h1-4H,5H2,(H,13,14)
• InChIKey: IBTMBLNQUGWDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(4-Nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid; 5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

Database IDs

• CAS Number: 436086-87-2
• MDL Number: MFCD02055758
• PubChem SID: 160974960
• PubChem CID: 3151588

CALCULATED PROPERTIES

• Acid pKa: 3.1393206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6309335
• LogD (pH = 7.4): -2.752168
• Log P: 0.7033939
• Molar Refractivity: 66.4233 cm^3
• Polarizability: 19.871794 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%