2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole

C20H19FN4OS — CID 2747260

IUPAC2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2nnc(-c3cccs3)o2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN4OS/c1-20(2,3)17-11-15(18-22-23-19(26-18)16-5-4-10-27-16)25(24-17)12-13-6-8-14(21)9-7-13/h4-11H,12H2,1-3H3
InChIKeyCFYOYPUWNSWPPL-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.15
Rot. Bonds4

About 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 2747260) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID2747260
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2nnc(-c3cccs3)o2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN4OS/c1-20(2,3)17-11-15(18-22-23-19(26-18)16-5-4-10-27-16)25(24-17)12-13-6-8-14(21)9-7-13/h4-11H,12H2,1-3H3
InChIKeyCFYOYPUWNSWPPL-UHFFFAOYSA-N
XLogP5.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 2747260) is 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole is CC(C)(C)c1cc(-c2nnc(-c3cccs3)o2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is CFYOYPUWNSWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-20(2,3)17-11-15(18-22-23-19(26-18)16-5-4-10-27-16)25(24-17)12-13-6-8-14(21)9-7-13/h4-11H,12H2,1-3H3.
What are the key properties of 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 382.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 2747260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).