4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

C21H15F3N2O2 — CID 135430624

IUPAC4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nn(Cc3ccccc3)c3c(C(F)(F)F)cccc23)c(O)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2
InChIKeyLXPUCQLYLWGFLV-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.18
Rot. Bonds3

About 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol (PubChem CID 135430624) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
PubChem CID135430624
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nn(Cc3ccccc3)c3c(C(F)(F)F)cccc23)c(O)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2
InChIKeyLXPUCQLYLWGFLV-UHFFFAOYSA-N
XLogP5.18
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol (CID 135430624) is 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol is Oc1ccc(-c2nn(Cc3ccccc3)c3c(C(F)(F)F)cccc23)c(O)c1.
What is the InChIKey of 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol?
The InChIKey is LXPUCQLYLWGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2.
What are the key properties of 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol?
4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol has a molecular weight of 384.36 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 135430624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).