(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione

C13H13BrN2O2 — CID 686135

IUPAC(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
SMILESCC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+
InChIKeyXRLQZSKNSIMSPC-DHZHZOJOSA-N
MW309.16 g/mol
LogP2.55
Rot. Bonds2

About (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione (PubChem CID 686135) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
PubChem CID686135
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
SMILESCC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+
InChIKeyXRLQZSKNSIMSPC-DHZHZOJOSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(4-bromophenyl)-4-methyl-1H-pyrazol-3-ol
CID 687960
1-Phenylpyrazolidine-3,5-dione
CID 268117
4-Benzylidene-1-(3-bromo-phenyl)-pyrazolidine-3,5-dione
CID 696240
1-Phenyl-4-(propan-2-ylidene)pyrazolidine-3,5-dione
CID 738747
(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1238501
4-(4-Bromobenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 5286125
2-(4-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 890305
4,4-Dimethyl-1-phenylpyrazolidine-3,5-dione
CID 15496517
(4Z)-2-(4-bromophenyl)-4-[4-(dimethylamino)benzylidene]-5-hydroxy-2,4-dihydro-3H-pyrazol-3-one
CID 1159230
1-(4-Bromoanilino)-3,3-dimethylpyrrolidine-2,5-dione
CID 44585353
2-(4-Bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one
CID 118731584
(4E)-4-(3-bromobenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 2251402

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione (CID 686135) is (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione is CC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The InChIKey is XRLQZSKNSIMSPC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione has a molecular weight of 309.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 686135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).