5-ethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256579
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1(c(n(nc1)c1ccc([N+](=O)[O-])cc1)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C12H11N3O4/c1-2-11-10(12(16)17)7-13-14(11)8-3-5-9(6-4-8)15(18)19/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: ZGEANWLBDMENLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686929
• PubChem SID: 164312489
• PubChem CID: 28606444

CALCULATED PROPERTIES

• Acid pKa: 3.246357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13243496
• LogD (pH = 7.4): -1.0607336
• Log P: 2.378715
• Molar Refractivity: 68.6743 cm^3
• Polarizability: 25.271986 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%