2-[3-(4-nitrophenyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 92474
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1c(c2ccc(cc2)[N+](=O)[O-])ccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c15-11(16)7-13-6-5-10(12-13)8-1-3-9(4-2-8)14(17)18/h1-6H,7H2,(H,15,16)
• InChIKey: ITCBOUXODIHCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-nitrophenyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(4-nitrophenyl)pyrazol-1-yl]acetic acid
• Synonyms: 3-(4-Nitrophenyl)-1H-pyrazole-1-acetic acid

Database IDs

• MDL Number: MFCD00665862
• PubChem SID: 162079172
• PubChem CID: 2737072

CALCULATED PROPERTIES

• Acid pKa: 3.3641717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28715634
• LogD (pH = 7.4): -1.5638105
• Log P: 1.6622195
• Molar Refractivity: 73.1349 cm^3
• Polarizability: 24.182108 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant