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

Systemtic Name: 4-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-2-(cyclohexylmethyl)-5-thiophen-3-yl-pyrazole-3-carboxylic acid Openeye Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(cyclohexylmethyl)-5-(3-thienyl)pyrazole-3-carboxylic acid CAS Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(cyclohexylmethyl)-5-(3-thiophenyl)-3-pyrazolecarboxylic acid IUPAC Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(cyclohexylmethyl)-5-thiophen-3-ylpyrazole-3-carboxylic acid Traditional Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(cyclohexylmethyl)-5-(3-thienyl)pyrazole-3-carboxylic acid Formula: C23H23ClN2O4S MolecularWeight: 458.95772

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CN2C(=C(C(=N2)C3=CSC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

Isomeric SMILES

C1CCC(CC1)CN2C(=C(C(=N2)C3=CSC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

InChI

InChI=1S/C23H23ClN2O4S/c24-18-10-20-19(29-13-30-20)9-16(18)8-17-21(15-6-7-31-12-15)25-26(22(17)23(27)28)11-14-4-2-1-3-5-14/h6-7,9-10,12,14H,1-5,8,11,13H2,(H,27,28)