4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115012
• Molecular Formular: C12H11N3O6
• Molecular Mass: 293.23224
• Monoisotopic Mass: 293.06478509
• SMILES: c1(c(c(=O)n([nH]1)c1ccc([N+](=O)[O-])cc1)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,13,16H,5-6H2,(H,18,19)
• InChIKey: UQRZPBDHCBJTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196006
• PubChem SID: 162099805
• PubChem CID: 45496339

CALCULATED PROPERTIES

• Acid pKa: 2.2906122
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4911273
• LogD (pH = 7.4): -2.5905452
• Log P: 0.045856275
• Molar Refractivity: 81.8327 cm^3
• Polarizability: 25.976957 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.755
• Hydrophobicity(logP): -1.017

Product Information

• Purity: 95%; 95+%