4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine

C19H22FN5O4S — CID 86917012

IUPAC4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
SMILESCc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)n2)cc1F
InChIInChI=1S/C19H22FN5O4S/c1-12-4-5-15(10-16(12)20)19-21-17(29-23-19)11-25-14(3)18(13(2)22-25)30(26,27)24-6-8-28-9-7-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLQWBSBUNKHWNEK-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.07
Rot. Bonds5

About 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine

4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine (PubChem CID 86917012) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
PubChem CID86917012
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
SMILESCc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)n2)cc1F
InChIInChI=1S/C19H22FN5O4S/c1-12-4-5-15(10-16(12)20)19-21-17(29-23-19)11-25-14(3)18(13(2)22-25)30(26,27)24-6-8-28-9-7-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLQWBSBUNKHWNEK-UHFFFAOYSA-N
XLogP2.07
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine (CID 86917012) is 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine is Cc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)n2)cc1F.
What is the InChIKey of 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine?
The InChIKey is LQWBSBUNKHWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-12-4-5-15(10-16(12)20)19-21-17(29-23-19)11-25-14(3)18(13(2)22-25)30(26,27)24-6-8-28-9-7-24/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine?
4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine has a molecular weight of 435.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine is sourced from PubChem (CID 86917012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).