4-oxo-4-[5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]butanoic acid

• ChemBase ID: 264042
• Molecular Formular: C19H16N4O3S
• Molecular Mass: 380.42034
• Monoisotopic Mass: 380.09431139
• SMILES: N1(N=C(CC1c1cc2nccnc2cc1)c1sccc1)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1N=C(CC1c1ccc2c(c1)nccn2)c1cccs1
• InChI: InChI=1S/C19H16N4O3S/c24-18(5-6-19(25)26)23-16(11-15(22-23)17-2-1-9-27-17)12-3-4-13-14(10-12)21-8-7-20-13/h1-4,7-10,16H,5-6,11H2,(H,25,26)
• InChIKey: RPLFXKUGBBCGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl]butanoic acid
• Synonyms: 4-oxo-4-[5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD09858168
• PubChem SID: 164319952
• PubChem CID: 17602763

CALCULATED PROPERTIES

• Acid pKa: 4.4383245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8665077
• LogD (pH = 7.4): -0.8950923
• Log P: 1.9639401
• Molar Refractivity: 97.8792 cm^3
• Polarizability: 38.923164 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%