4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol

C38H30F3N5O6S — CID 147175442

IUPAC4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nn(Oc3cc(O)c(CC)cc3-c3n[nH]c(C(F)(F)F)c3-c3nc4ccccc4s3)cc2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C38H30F3N5O6S/c1-3-19-13-22(28(49)16-26(19)47)34-24(21-9-10-29-31(15-21)51-12-11-50-29)18-46(45-34)52-30-17-27(48)20(4-2)14-23(30)35-33(36(44-43-35)38(39,40)41)37-42-25-7-5-6-8-32(25)53-37/h5-10,13-18,47-49H,3-4,11-12H2,1-2H3,(H,43,44)
InChIKeyBYNXUSLVMDSPTC-UHFFFAOYSA-N
MW741.75 g/mol
LogP8.76
Rot. Bonds8

About 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol

4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol (PubChem CID 147175442) has the molecular formula C38H30F3N5O6S and a molecular weight of 741.75 g/mol. Its IUPAC name is 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol
PubChem CID147175442
Molecular FormulaC38H30F3N5O6S
Molecular Weight741.75 g/mol
Exact Mass741.19
IUPAC Name4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nn(Oc3cc(O)c(CC)cc3-c3n[nH]c(C(F)(F)F)c3-c3nc4ccccc4s3)cc2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C38H30F3N5O6S/c1-3-19-13-22(28(49)16-26(19)47)34-24(21-9-10-29-31(15-21)51-12-11-50-29)18-46(45-34)52-30-17-27(48)20(4-2)14-23(30)35-33(36(44-43-35)38(39,40)41)37-42-25-7-5-6-8-32(25)53-37/h5-10,13-18,47-49H,3-4,11-12H2,1-2H3,(H,43,44)
InChIKeyBYNXUSLVMDSPTC-UHFFFAOYSA-N
XLogP8.76
TPSA147.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.75
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol (CID 147175442) is 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2nn(Oc3cc(O)c(CC)cc3-c3n[nH]c(C(F)(F)F)c3-c3nc4ccccc4s3)cc2-c2ccc3c(c2)OCCO3)c(O)cc1O.
What is the InChIKey of 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is BYNXUSLVMDSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N5O6S/c1-3-19-13-22(28(49)16-26(19)47)34-24(21-9-10-29-31(15-21)51-12-11-50-29)18-46(45-34)52-30-17-27(48)20(4-2)14-23(30)35-33(36(44-43-35)38(39,40)41)37-42-25-7-5-6-8-32(25)53-37/h5-10,13-18,47-49H,3-4,11-12H2,1-2H3,(H,43,44).
What are the key properties of 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol?
4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 741.75 g/mol, XLogP of 8.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-ethyl-5-hydroxyphenoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 147175442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).