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

• ChemBase ID: 124327
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: c1([nH]n(c(=O)c1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)
• InChIKey: BTUDGWWRQVTVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754867
• PubChem SID: 162218680
• PubChem CID: 17609321

CALCULATED PROPERTIES

• Acid pKa: 2.7024245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99547666
• LogD (pH = 7.4): -1.1548319
• Log P: 1.3064762
• Molar Refractivity: 68.426 cm^3
• Polarizability: 21.56383 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%