Molecule ID: 984170

IUPAC Name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

Description: The molecule is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.

SMILES: CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O

SELFIES: [C][C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

Molecular Properties:
- Polar Surface Area: 87.6 Ų
- LogP: 3.7