(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione

C21H22BrN3O3 — CID 6059814

IUPAC(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC)c1
InChIInChI=1S/C21H22BrN3O3/c1-4-24(5-2)17-9-6-14(19(13-17)28-3)12-18-20(26)23-25(21(18)27)16-10-7-15(22)8-11-16/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+
InChIKeyOTAFQFAIFNNMFJ-LDADJPATSA-N
MW444.33 g/mol
LogP3.77
Rot. Bonds6

About (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 6059814) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID6059814
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC)c1
InChIInChI=1S/C21H22BrN3O3/c1-4-24(5-2)17-9-6-14(19(13-17)28-3)12-18-20(26)23-25(21(18)27)16-10-7-15(22)8-11-16/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+
InChIKeyOTAFQFAIFNNMFJ-LDADJPATSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 6059814) is (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC)c1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is OTAFQFAIFNNMFJ-LDADJPATSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-4-24(5-2)17-9-6-14(19(13-17)28-3)12-18-20(26)23-25(21(18)27)16-10-7-15(22)8-11-16/h6-13H,4-5H2,1-3H3,(H,23,26)/b18-12+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 444.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 6059814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).