4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C20H21N3O3 — CID 4539078

IUPAC4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(N(C)C)ccc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3/c1-4-26-18-13-16(22(2)3)11-10-14(18)12-17-19(24)21-23(20(17)25)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,21,24)
InChIKeySZUBMTCESJTOEY-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.61
Rot. Bonds5

About 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4539078) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4539078
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(N(C)C)ccc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3/c1-4-26-18-13-16(22(2)3)11-10-14(18)12-17-19(24)21-23(20(17)25)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,21,24)
InChIKeySZUBMTCESJTOEY-UHFFFAOYSA-N
XLogP2.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5034071
4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3911822
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5499226
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
CID 126405095

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4539078) is 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(N(C)C)ccc1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is SZUBMTCESJTOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-26-18-13-16(22(2)3)11-10-14(18)12-17-19(24)21-23(20(17)25)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,21,24).
What are the key properties of 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 351.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4539078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).