5-methyl-1-(2-nitrophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53771
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1(nc(cc1C)C(=O)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H9N3O4/c1-7-6-8(11(15)16)12-13(7)9-4-2-3-5-10(9)14(17)18/h2-6H,1H3,(H,15,16)
• InChIKey: IJGCWRFYKHNFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-Methyl-1-(2-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 103856-74-2
• MDL Number: MFCD13190657
• PubChem SID: 162058534
• PubChem CID: 53396286

CALCULATED PROPERTIES

• Acid pKa: 3.1679573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06643279
• LogD (pH = 7.4): -1.2090683
• Log P: 2.242043
• Molar Refractivity: 63.7783 cm^3
• Polarizability: 23.460485 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%