1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione

C21H26N2O5 — CID 14289363

IUPAC1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione
SMILESCC(=O)CCN1C(=O)C(CCC(C)=O)(c2ccccc2)C(=O)N1CCC(C)=O
InChIInChI=1S/C21H26N2O5/c1-15(24)9-12-21(18-7-5-4-6-8-18)19(27)22(13-10-16(2)25)23(20(21)28)14-11-17(3)26/h4-8H,9-14H2,1-3H3
InChIKeyLPBKXPYFDMNOEA-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.84
Rot. Bonds10

About 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione

1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione (PubChem CID 14289363) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione
PubChem CID14289363
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione
SMILESCC(=O)CCN1C(=O)C(CCC(C)=O)(c2ccccc2)C(=O)N1CCC(C)=O
InChIInChI=1S/C21H26N2O5/c1-15(24)9-12-21(18-7-5-4-6-8-18)19(27)22(13-10-16(2)25)23(20(21)28)14-11-17(3)26/h4-8H,9-14H2,1-3H3
InChIKeyLPBKXPYFDMNOEA-UHFFFAOYSA-N
XLogP1.84
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-oxobutyl)-3,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 102476767
3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
CID 132567366
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
4-(2-phenylaziridin-1-yl)butan-2-one
CID 561043
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
tert-butyl 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
3-[(1S,2S)-1,2-diphenylcyclopropyl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162093666
1,3-bis[4-(dimethylamino)-2-oxobutyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 24834068

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione?
The IUPAC name of 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione (CID 14289363) is 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione is CC(=O)CCN1C(=O)C(CCC(C)=O)(c2ccccc2)C(=O)N1CCC(C)=O.
What is the InChIKey of 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione?
The InChIKey is LPBKXPYFDMNOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15(24)9-12-21(18-7-5-4-6-8-18)19(27)22(13-10-16(2)25)23(20(21)28)14-11-17(3)26/h4-8H,9-14H2,1-3H3.
What are the key properties of 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione?
1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione has a molecular weight of 386.45 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris(3-oxobutyl)-4-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 14289363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).