3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 24914
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1([N+](=O)[O-])cn(nc1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: [O-][N+](=O)c1cnn(c1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
• InChIKey: QDXCLKKKDQFNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(4-Nitro-1H-pyrazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01114890
• PubChem SID: 160988221
• PubChem CID: 819608

CALCULATED PROPERTIES

• Acid pKa: 4.03098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.243349
• LogD (pH = 7.4): -1.4179065
• Log P: 1.7231461
• Molar Refractivity: 74.1549 cm^3
• Polarizability: 22.812857 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%