4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione

C19H16N2O4 — CID 24881984

IUPAC4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
SMILESO=C(CC(C(=O)c1ccccc1)C1C(=O)NNC1=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c22-15(12-7-3-1-4-8-12)11-14(16-18(24)20-21-19(16)25)17(23)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,20,24)(H,21,25)
InChIKeyPADJGJZVJIYCSN-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.54
Rot. Bonds6

About 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione

4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione (PubChem CID 24881984) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
PubChem CID24881984
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
SMILESO=C(CC(C(=O)c1ccccc1)C1C(=O)NNC1=O)c1ccccc1
InChIInChI=1S/C19H16N2O4/c22-15(12-7-3-1-4-8-12)11-14(16-18(24)20-21-19(16)25)17(23)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,20,24)(H,21,25)
InChIKeyPADJGJZVJIYCSN-UHFFFAOYSA-N
XLogP1.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
CID 24882062
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
CID 44614778
6-amino-5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-5H-pyrimidine-2,4-dione
CID 44613002
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 24882235
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione?
The IUPAC name of 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione (CID 24881984) is 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione is O=C(CC(C(=O)c1ccccc1)C1C(=O)NNC1=O)c1ccccc1.
What is the InChIKey of 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione?
The InChIKey is PADJGJZVJIYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-15(12-7-3-1-4-8-12)11-14(16-18(24)20-21-19(16)25)17(23)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,20,24)(H,21,25).
What are the key properties of 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione?
4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione has a molecular weight of 336.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione is sourced from PubChem (CID 24881984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).