1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 254489
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: N1=C(CC(N1c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N2O2/c19-16(20)14-11-15(12-7-3-1-4-8-12)18(17-14)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,19,20)
• InChIKey: NXFXMRQTSCVALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1,5-diphenyl-4,5-dihydropyrazole-3-carboxylic acid
• Synonyms: 1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863276
• PubChem SID: 164310399
• PubChem CID: 17541245

CALCULATED PROPERTIES

• Acid pKa: 3.9911904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.432154
• LogD (pH = 7.4): 0.7860544
• Log P: 3.9502366
• Molar Refractivity: 85.9558 cm^3
• Polarizability: 28.922966 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%