(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H21N3O2 — CID 6373429

IUPAC(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N1CC(C)OC(C)C1
InChIInChI=1S/C17H21N3O2/c1-12-9-19(10-13(2)22-12)11-16-14(3)18-20(17(16)21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11+
InChIKeyKJYZBASWFCQAEB-LFIBNONCSA-N
MW299.37 g/mol
LogP2.40
Rot. Bonds2

About (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6373429) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6373429
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N1CC(C)OC(C)C1
InChIInChI=1S/C17H21N3O2/c1-12-9-19(10-13(2)22-12)11-16-14(3)18-20(17(16)21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11+
InChIKeyKJYZBASWFCQAEB-LFIBNONCSA-N
XLogP2.40
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one
CID 69177687
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CID 2799571
(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 6162781
(4Z)-5-methyl-2-phenyl-4-[(N-phenylanilino)methylidene]pyrazol-3-one
CID 6081178
(4Z)-4-(3H-indol-2-ylmethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 5410041
2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one
CID 1116724
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6373429) is (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/N1CC(C)OC(C)C1.
What is the InChIKey of (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is KJYZBASWFCQAEB-LFIBNONCSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-9-19(10-13(2)22-12)11-16-14(3)18-20(17(16)21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11+.
What are the key properties of (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 299.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6373429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).