1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole

C21H14BrF3N2O — CID 68883324

IUPAC1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCOc1ccc(-c2nn(-c3ccc(Br)cc3)c3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C21H14BrF3N2O/c1-28-16-11-5-13(6-12-16)19-17-3-2-4-18(21(23,24)25)20(17)27(26-19)15-9-7-14(22)8-10-15/h2-12H,1H3
InChIKeyOVAMYAKXWJCNPU-UHFFFAOYSA-N
MW447.25 g/mol
LogP6.48
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole (PubChem CID 68883324) has the molecular formula C21H14BrF3N2O and a molecular weight of 447.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
PubChem CID68883324
Molecular FormulaC21H14BrF3N2O
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCOc1ccc(-c2nn(-c3ccc(Br)cc3)c3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C21H14BrF3N2O/c1-28-16-11-5-13(6-12-16)19-17-3-2-4-18(21(23,24)25)20(17)27(26-19)15-9-7-14(22)8-10-15/h2-12H,1H3
InChIKeyOVAMYAKXWJCNPU-UHFFFAOYSA-N
XLogP6.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.25
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole (CID 68883324) is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole is COc1ccc(-c2nn(-c3ccc(Br)cc3)c3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole?
The InChIKey is OVAMYAKXWJCNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O/c1-28-16-11-5-13(6-12-16)19-17-3-2-4-18(21(23,24)25)20(17)27(26-19)15-9-7-14(22)8-10-15/h2-12H,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole?
1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole has a molecular weight of 447.25 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 68883324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).