4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine

C25H22N4O4 — CID 23656965

IUPAC4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N2CCOCC2)cc1
InChIInChI=1S/C25H22N4O4/c30-29(31)21-10-8-20(9-11-21)28-25(27-14-16-32-17-15-27)18-24(26-28)19-6-12-23(13-7-19)33-22-4-2-1-3-5-22/h1-13,18H,14-17H2
InChIKeyYXGMPUBVCPNDPL-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.08
Rot. Bonds6

About 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine

4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine (PubChem CID 23656965) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine
PubChem CID23656965
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N2CCOCC2)cc1
InChIInChI=1S/C25H22N4O4/c30-29(31)21-10-8-20(9-11-21)28-25(27-14-16-32-17-15-27)18-24(26-28)19-6-12-23(13-7-19)33-22-4-2-1-3-5-22/h1-13,18H,14-17H2
InChIKeyYXGMPUBVCPNDPL-UHFFFAOYSA-N
XLogP5.08
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine?
The IUPAC name of 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine (CID 23656965) is 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine.
What is the SMILES notation for 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine?
The canonical SMILES for 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine is O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N2CCOCC2)cc1.
What is the InChIKey of 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine?
The InChIKey is YXGMPUBVCPNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-29(31)21-10-8-20(9-11-21)28-25(27-14-16-32-17-15-27)18-24(26-28)19-6-12-23(13-7-19)33-22-4-2-1-3-5-22/h1-13,18H,14-17H2.
What are the key properties of 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine?
4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine has a molecular weight of 442.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-nitrophenyl)-3-(4-phenoxyphenyl)pyrazol-5-yl]morpholine is sourced from PubChem (CID 23656965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).