4-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

• ChemBase ID: 14212
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: C1(N(N=C(C1)c1cccs1)C(=O)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=NN1C(=O)CCC(=O)O)c1cccs1
• InChI: InChI=1S/C18H18N2O4S/c1-24-13-6-4-12(5-7-13)15-11-14(16-3-2-10-25-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)
• InChIKey: TUZVDXPPIAVVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[5-(4-Methoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD02049763
• PubChem SID: 160977519
• PubChem CID: 2886047

CALCULATED PROPERTIES

• Acid pKa: 4.364272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3157786
• LogD (pH = 7.4): -0.43486008
• Log P: 2.4804363
• Molar Refractivity: 92.95 cm^3
• Polarizability: 35.754745 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false