4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C23H22BrN3O4 — CID 4313647

IUPAC4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C23H22BrN3O4/c1-16-19(23(29)27(25-16)18-5-3-2-4-6-18)13-17-7-8-21(20(24)14-17)31-15-22(28)26-9-11-30-12-10-26/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXFPDFIMKOYZJOZ-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.49
Rot. Bonds5

About 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4313647) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4313647
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C23H22BrN3O4/c1-16-19(23(29)27(25-16)18-5-3-2-4-6-18)13-17-7-8-21(20(24)14-17)31-15-22(28)26-9-11-30-12-10-26/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXFPDFIMKOYZJOZ-UHFFFAOYSA-N
XLogP3.49
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 27526337
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126388760
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386597
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126386617
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 4075865
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6003927
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 124551263

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4313647) is 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is XFPDFIMKOYZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-16-19(23(29)27(25-16)18-5-3-2-4-6-18)13-17-7-8-21(20(24)14-17)31-15-22(28)26-9-11-30-12-10-26/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 484.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4313647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).