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

Systemtic Name: 2-(1-adamantylmethyl)-4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid Openeye Name: 2-(1-adamantylmethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid CAS Name: 2-(1-adamantylmethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-3-pyrazolecarboxylic acid IUPAC Name: 2-(1-adamantylmethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylpyrazole-3-carboxylic acid Traditional Name: 2-(1-adamantylmethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenyl-pyrazole-3-carboxylic acid Formula: C29H29ClN2O4 MolecularWeight: 505.00456

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CN4C(=C(C(=N4)C5=CC=CC=C5)CC6=CC7=C(C=C6Cl)OCO7)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CN4C(=C(C(=N4)C5=CC=CC=C5)CC6=CC7=C(C=C6Cl)OCO7)C(=O)O

InChI

InChI=1S/C29H29ClN2O4/c30-23-11-25-24(35-16-36-25)10-21(23)9-22-26(20-4-2-1-3-5-20)31-32(27(22)28(33)34)15-29-12-17-6-18(13-29)8-19(7-17)14-29/h1-5,10-11,17-19H,6-9,12-16H2,(H,33,34)