2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid

Systemtic Name: 2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid Openeye Name: 2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid CAS Name: 2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-3-pyrazolecarboxylic acid IUPAC Name: 2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylpyrazole-3-carboxylic acid Traditional Name: 2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid Formula: C26H25ClN2O6 MolecularWeight: 496.9395

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CC(C1)C(=O)O)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

Isomeric SMILES

C1CC(CC(C1)C(=O)O)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

InChI

InChI=1S/C26H25ClN2O6/c27-20-12-22-21(34-14-35-22)11-18(20)10-19-23(16-6-2-1-3-7-16)28-29(24(19)26(32)33)13-15-5-4-8-17(9-15)25(30)31/h1-3,6-7,11-12,15,17H,4-5,8-10,13-14H2,(H,30,31)(H,32,33)