2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole

C22H17F3N2O — CID 11689467

IUPAC2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCOc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C22H17F3N2O/c1-28-17-10-5-9-16(13-17)21-18-11-6-12-19(22(23,24)25)20(18)26-27(21)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyOEXIXRJSNYJMBX-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.78
Rot. Bonds4

About 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole

2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole (PubChem CID 11689467) has the molecular formula C22H17F3N2O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole
PubChem CID11689467
Molecular FormulaC22H17F3N2O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCOc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C22H17F3N2O/c1-28-17-10-5-9-16(13-17)21-18-11-6-12-19(22(23,24)25)20(18)26-27(21)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyOEXIXRJSNYJMBX-UHFFFAOYSA-N
XLogP5.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole (CID 11689467) is 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole is COc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole?
The InChIKey is OEXIXRJSNYJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O/c1-28-17-10-5-9-16(13-17)21-18-11-6-12-19(22(23,24)25)20(18)26-27(21)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole?
2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole has a molecular weight of 382.39 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methoxyphenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 11689467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).