(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione

C14H9BrN2O2S — CID 794046

IUPAC(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C14H9BrN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8+
InChIKeyNBMSMROIVHZWHS-XYOKQWHBSA-N
MW349.21 g/mol
LogP2.97
Rot. Bonds2

About (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 794046) has the molecular formula C14H9BrN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID794046
Molecular FormulaC14H9BrN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.96
IUPAC Name(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C14H9BrN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8+
InChIKeyNBMSMROIVHZWHS-XYOKQWHBSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione (CID 794046) is (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is NBMSMROIVHZWHS-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9BrN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 349.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).