3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole

C18H17F3N4O — CID 24826275

IUPAC3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)n1
InChIInChI=1S/C18H17F3N4O/c1-11-22-16(26-24-11)10-12-6-8-13(9-7-12)25-15-5-3-2-4-14(15)17(23-25)18(19,20)21/h6-9H,2-5,10H2,1H3
InChIKeyKCOTZRVCWCFPKX-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.05
Rot. Bonds3

About 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole

3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 24826275) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole
PubChem CID24826275
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole
SMILESCc1noc(Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)n1
InChIInChI=1S/C18H17F3N4O/c1-11-22-16(26-24-11)10-12-6-8-13(9-7-12)25-15-5-3-2-4-14(15)17(23-25)18(19,20)21/h6-9H,2-5,10H2,1H3
InChIKeyKCOTZRVCWCFPKX-UHFFFAOYSA-N
XLogP4.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole (CID 24826275) is 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole is Cc1noc(Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)n1.
What is the InChIKey of 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole?
The InChIKey is KCOTZRVCWCFPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-11-22-16(26-24-11)10-12-6-8-13(9-7-12)25-15-5-3-2-4-14(15)17(23-25)18(19,20)21/h6-9H,2-5,10H2,1H3.
What are the key properties of 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole?
3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 362.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24826275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).