5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole

C20H16ClF3N4O — CID 123893771

IUPAC5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole
SMILESCCc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2cc(-c3nc(C)no3)ccc12
InChIInChI=1S/C20H16ClF3N4O/c1-3-17-13-8-7-12(19-25-11(2)27-29-19)9-18(13)28(26-17)10-14-15(20(22,23)24)5-4-6-16(14)21/h4-9H,3,10H2,1-2H3
InChIKeyKGNXLBINFWMXGQ-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.68
Rot. Bonds4

About 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole

5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 123893771) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID123893771
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole
SMILESCCc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2cc(-c3nc(C)no3)ccc12
InChIInChI=1S/C20H16ClF3N4O/c1-3-17-13-8-7-12(19-25-11(2)27-29-19)9-18(13)28(26-17)10-14-15(20(22,23)24)5-4-6-16(14)21/h4-9H,3,10H2,1-2H3
InChIKeyKGNXLBINFWMXGQ-UHFFFAOYSA-N
XLogP5.68
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole (CID 123893771) is 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole is CCc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2cc(-c3nc(C)no3)ccc12.
What is the InChIKey of 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is KGNXLBINFWMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-3-17-13-8-7-12(19-25-11(2)27-29-19)9-18(13)28(26-17)10-14-15(20(22,23)24)5-4-6-16(14)21/h4-9H,3,10H2,1-2H3.
What are the key properties of 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole?
5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 420.82 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-ethylindazol-6-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 123893771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).