5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

C21H25FN4O4S — CID 69050522

IUPAC5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1
InChIInChI=1S/C21H25FN4O4S/c1-13(2)20-24-21(30-25-20)14-4-6-15(7-5-14)26-12-16(11-23-26)29-19-9-8-17(10-18(19)22)31(3,27)28/h8-15H,4-7H2,1-3H3
InChIKeyZIRLBTPFKLHBRM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.62
Rot. Bonds6

About 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 69050522) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID69050522
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1
InChIInChI=1S/C21H25FN4O4S/c1-13(2)20-24-21(30-25-20)14-4-6-15(7-5-14)26-12-16(11-23-26)29-19-9-8-17(10-18(19)22)31(3,27)28/h8-15H,4-7H2,1-3H3
InChIKeyZIRLBTPFKLHBRM-UHFFFAOYSA-N
XLogP4.62
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 69050522) is 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C2CCC(n3cc(Oc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)n1.
What is the InChIKey of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is ZIRLBTPFKLHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-13(2)20-24-21(30-25-20)14-4-6-15(7-5-14)26-12-16(11-23-26)29-19-9-8-17(10-18(19)22)31(3,27)28/h8-15H,4-7H2,1-3H3.
What are the key properties of 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 448.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazol-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 69050522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).