3-(ethoxycarbonyl)-1-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 267529
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1=C(CC(N1c1ccccc1)C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-11(12(16)17)15(14-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,16,17)
• InChIKey: HXBYYNZWNKGFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817401
• PubChem SID: 164323439
• PubChem CID: 50988002

CALCULATED PROPERTIES

• Acid pKa: 3.8728864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96010834
• LogD (pH = 7.4): -0.6354287
• Log P: 2.5919714
• Molar Refractivity: 77.0206 cm^3
• Polarizability: 25.694986 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%