4-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzoic acid

Systemtic Name: 4-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzoic acid Openeye Name: 4-[5-(1,3-benzodioxol-5-yl)-3-(2-thienyl)-3,4-dihydropyrazol-2-yl]benzoic acid CAS Name: 4-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzoic acid IUPAC Name: 4-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzoic acid Traditional Name: 4-[3-(1,3-benzodioxol-5-yl)-5-(2-thienyl)-2-pyrazolin-1-yl]benzoic acid Formula: C21H16N2O4S MolecularWeight: 392.42774

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(N=C1C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

Isomeric SMILES

C1C(N(N=C1C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

InChI

InChI=1S/C21H16N2O4S/c24-21(25)13-3-6-15(7-4-13)23-17(20-2-1-9-28-20)11-16(22-23)14-5-8-18-19(10-14)27-12-26-18/h1-10,17H,11-12H2,(H,24,25)