4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 3.61 ALOGPS
logS -3.5 ALOGPS
Water Solubility 1.04e-01 g/l ALOGPS
logP 3.49 ChemAxon
IUPAC Name 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol ChemAxon
Traditional IUPAC Name 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol ChemAxon
Molecular Weight 352.3838 ChemAxon
Monoisotopic Weight 352.142307138 ChemAxon
SMILES CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC=C2OCCOC2=C1 ChemAxon
Molecular Formula C20H20N2O4 ChemAxon
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) ChemAxon
InChIKey InChIKey=OWPMENVYXDJDOW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 87.6 ChemAxon
Refractivity 99.05 ChemAxon
Polarizability 37.36 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 9.21 ChemAxon
pKa (strongest basic) 2.57 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heat shock protein HSP 90-beta : in Human
  • Heat shock protein HSP 90-alpha : in Human