1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione

C21H18Cl2N2O4 — CID 10252274

IUPAC1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
SMILESCCC1(CC)C(=O)N(C(=O)c2cccc(Cl)c2)N(C(=O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-3-21(4-2)19(28)24(17(26)13-7-5-9-15(22)11-13)25(20(21)29)18(27)14-8-6-10-16(23)12-14/h5-12H,3-4H2,1-2H3
InChIKeyWVQBPNGFJWNDNN-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.37
Rot. Bonds4

About 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione

1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione (PubChem CID 10252274) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
PubChem CID10252274
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
SMILESCCC1(CC)C(=O)N(C(=O)c2cccc(Cl)c2)N(C(=O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-3-21(4-2)19(28)24(17(26)13-7-5-9-15(22)11-13)25(20(21)29)18(27)14-8-6-10-16(23)12-14/h5-12H,3-4H2,1-2H3
InChIKeyWVQBPNGFJWNDNN-UHFFFAOYSA-N
XLogP4.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
1-(3-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 63411862
8-(3-chlorobenzoyl)-1-ethyl-1,8-diazaspiro[5.5]undecan-2-one
CID 134072985
ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate
CID 59842449
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
CID 23962527
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione?
The IUPAC name of 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione (CID 10252274) is 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione?
The canonical SMILES for 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione is CCC1(CC)C(=O)N(C(=O)c2cccc(Cl)c2)N(C(=O)c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione?
The InChIKey is WVQBPNGFJWNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-3-21(4-2)19(28)24(17(26)13-7-5-9-15(22)11-13)25(20(21)29)18(27)14-8-6-10-16(23)12-14/h5-12H,3-4H2,1-2H3.
What are the key properties of 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione?
1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione has a molecular weight of 433.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione is sourced from PubChem (CID 10252274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).