sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate

C16H18N3NaO3 — CID 20576634

IUPACsodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate
SMILESCCc1ccc(N2N=C(N3CCOCC3)/C(=C\[O-])C2=O)cc1.[Na+]
InChIInChI=1S/C16H19N3O3.Na/c1-2-12-3-5-13(6-4-12)19-16(21)14(11-20)15(17-19)18-7-9-22-10-8-18;/h3-6,11,20H,2,7-10H2,1H3;/q;+1/p-1/b14-11+;
InChIKeyYBILFVMKDATDKF-JHGYPSGKSA-M
MW323.33 g/mol
LogP-2.51
Rot. Bonds2

About sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate

sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate (PubChem CID 20576634) has the molecular formula C16H18N3NaO3 and a molecular weight of 323.33 g/mol. Its IUPAC name is sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate.

Molecular Properties

Compound Namesodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate
PubChem CID20576634
Molecular FormulaC16H18N3NaO3
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Namesodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate
SMILESCCc1ccc(N2N=C(N3CCOCC3)/C(=C\[O-])C2=O)cc1.[Na+]
InChIInChI=1S/C16H19N3O3.Na/c1-2-12-3-5-13(6-4-12)19-16(21)14(11-20)15(17-19)18-7-9-22-10-8-18;/h3-6,11,20H,2,7-10H2,1H3;/q;+1/p-1/b14-11+;
InChIKeyYBILFVMKDATDKF-JHGYPSGKSA-M
XLogP-2.51
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-2.51
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)morpholine
CID 20576442
5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2872207
4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2848934
1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
CID 4006054
4-ethyl-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 53164786
N-[4-[1-(4-ethylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563365
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
4-ethyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890979
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
1-methyl-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 17455739

Frequently Asked Questions

What is the IUPAC name of sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate?
The IUPAC name of sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate (CID 20576634) is sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate.
What is the SMILES notation for sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate?
The canonical SMILES for sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate is CCc1ccc(N2N=C(N3CCOCC3)/C(=C\[O-])C2=O)cc1.[Na+].
What is the InChIKey of sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate?
The InChIKey is YBILFVMKDATDKF-JHGYPSGKSA-M. The full InChI is InChI=1S/C16H19N3O3.Na/c1-2-12-3-5-13(6-4-12)19-16(21)14(11-20)15(17-19)18-7-9-22-10-8-18;/h3-6,11,20H,2,7-10H2,1H3;/q;+1/p-1/b14-11+;.
What are the key properties of sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate?
sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate has a molecular weight of 323.33 g/mol, XLogP of -2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate is sourced from PubChem (CID 20576634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).