5-[(3-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 33759
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O5/c13-9(14)7-2-1-6(17-7)5-11-4-3-8(10-11)12(15)16/h1-4H,5H2,(H,13,14)
• InChIKey: DEIMZQAJDJJZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(3-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid; 5-[(3-Nitro-1H-pyrazol-1-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD02253878
• PubChem SID: 160997066
• PubChem CID: 19617762

CALCULATED PROPERTIES

• Acid pKa: 3.1390917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0364422
• LogD (pH = 7.4): -2.1577048
• Log P: 1.2978514
• Molar Refractivity: 66.7368 cm^3
• Polarizability: 19.87989 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%