4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine

C54H54N6O8S2 — CID 139059214

IUPAC4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1.CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/2C27H27N3O4S/c2*1-35(31,32)26-12-10-23(11-13-26)30-27(21-6-3-2-4-7-21)18-22(28-30)20-34-25-9-5-8-24(19-25)29-14-16-33-17-15-29/h2*2-13,18-19H,14-17,20H2,1H3
InChIKeyWUBYREVHKDATBE-UHFFFAOYSA-N
MW979.19 g/mol
LogP8.72
Rot. Bonds14

About 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine

4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine (PubChem CID 139059214) has the molecular formula C54H54N6O8S2 and a molecular weight of 979.19 g/mol. Its IUPAC name is 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine
PubChem CID139059214
Molecular FormulaC54H54N6O8S2
Molecular Weight979.19 g/mol
Exact Mass978.34
IUPAC Name4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1.CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/2C27H27N3O4S/c2*1-35(31,32)26-12-10-23(11-13-26)30-27(21-6-3-2-4-7-21)18-22(28-30)20-34-25-9-5-8-24(19-25)29-14-16-33-17-15-29/h2*2-13,18-19H,14-17,20H2,1H3
InChIKeyWUBYREVHKDATBE-UHFFFAOYSA-N
XLogP8.72
TPSA147.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.19
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine?
The IUPAC name of 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine (CID 139059214) is 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine.
What is the SMILES notation for 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine?
The canonical SMILES for 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine is CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1.CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine?
The InChIKey is WUBYREVHKDATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27N3O4S/c2*1-35(31,32)26-12-10-23(11-13-26)30-27(21-6-3-2-4-7-21)18-22(28-30)20-34-25-9-5-8-24(19-25)29-14-16-33-17-15-29/h2*2-13,18-19H,14-17,20H2,1H3.
What are the key properties of 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine?
4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine has a molecular weight of 979.19 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]phenyl]morpholine is sourced from PubChem (CID 139059214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).