4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione

C27H25N3O2 — CID 7206806

IUPAC4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H25N3O2/c1-20(14-15-21-16-18-22(19-17-21)28(2)3)25-26(31)29(23-10-6-4-7-11-23)30(27(25)32)24-12-8-5-9-13-24/h4-19H,1-3H3/b15-14+
InChIKeyZSROSRQGXIHPJY-CCEZHUSRSA-N
MW423.52 g/mol
LogP5.08
Rot. Bonds5

About 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione

4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 7206806) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID7206806
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H25N3O2/c1-20(14-15-21-16-18-22(19-17-21)28(2)3)25-26(31)29(23-10-6-4-7-11-23)30(27(25)32)24-12-8-5-9-13-24/h4-19H,1-3H3/b15-14+
InChIKeyZSROSRQGXIHPJY-CCEZHUSRSA-N
XLogP5.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione (CID 7206806) is 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione is CC(/C=C/c1ccc(N(C)C)cc1)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is ZSROSRQGXIHPJY-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-20(14-15-21-16-18-22(19-17-21)28(2)3)25-26(31)29(23-10-6-4-7-11-23)30(27(25)32)24-12-8-5-9-13-24/h4-19H,1-3H3/b15-14+.
What are the key properties of 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 423.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 7206806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).