4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H22BrN3O3 — CID 5034071

IUPAC4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C25H22BrN3O3/c1-28(2)21-13-10-18(23(15-21)32-16-17-8-11-19(26)12-9-17)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyAXBLBJKCURRQJA-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.56
Rot. Bonds6

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

4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5034071) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID5034071
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C25H22BrN3O3/c1-28(2)21-13-10-18(23(15-21)32-16-17-8-11-19(26)12-9-17)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyAXBLBJKCURRQJA-UHFFFAOYSA-N
XLogP4.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.56
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-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3911822
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 46497812
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5034071) is 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CN(C)c1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCc2ccc(Br)cc2)c1.
What is the InChIKey of 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is AXBLBJKCURRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-28(2)21-13-10-18(23(15-21)32-16-17-8-11-19(26)12-9-17)14-22-24(30)27-29(25(22)31)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,30).
What are the key properties of 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 492.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).