1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione

C20H21N3O2 — CID 22095973

IUPAC1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione
SMILESCN(C)C=C1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O2/c1-21(2)15-18-19(24)22(13-16-9-5-3-6-10-16)23(20(18)25)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyFRDRODOTVFMCGM-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds5

About 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione

1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione (PubChem CID 22095973) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione
PubChem CID22095973
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione
SMILESCN(C)C=C1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O2/c1-21(2)15-18-19(24)22(13-16-9-5-3-6-10-16)23(20(18)25)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyFRDRODOTVFMCGM-UHFFFAOYSA-N
XLogP2.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
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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Related Compounds

potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
CID 20713346
1-benzyl-3-(dimethylaminomethylidene)pyrrolidine-2,5-dione
CID 6611033
5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3648464
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3673653
(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one
CID 124908518
(5Z)-5-(dimethylaminomethylidene)-1-methyl-3-phenylimidazolidine-2,4-dione
CID 70552065
1-benzyl-2-methylpyridin-4-one
CID 154013206
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
CID 70585087
(5Z)-3-benzyl-5-[(N-methylanilino)methylidene]-2-sulfanyl-1,3-thiazolidin-4-one
CID 141134758
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569648

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione?
The IUPAC name of 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione (CID 22095973) is 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione is CN(C)C=C1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione?
The InChIKey is FRDRODOTVFMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-21(2)15-18-19(24)22(13-16-9-5-3-6-10-16)23(20(18)25)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione?
1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione has a molecular weight of 335.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 22095973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).