potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate

C18H15KN2O3 — CID 20713346

IUPACpotassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
SMILESO=C1C(=C[O-])C(=O)N(Cc2ccccc2)N1Cc1ccccc1.[K+]
InChIInChI=1S/C18H16N2O3.K/c21-13-16-17(22)19(11-14-7-3-1-4-8-14)20(18(16)23)12-15-9-5-2-6-10-15;/h1-10,13,21H,11-12H2;/q;+1/p-1
InChIKeyBEGAPSSBDXCXJV-UHFFFAOYSA-M
MW346.43 g/mol
LogP-1.78
Rot. Bonds4

About potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate

potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate (PubChem CID 20713346) has the molecular formula C18H15KN2O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate.

Molecular Properties

Compound Namepotassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
PubChem CID20713346
Molecular FormulaC18H15KN2O3
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Namepotassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
SMILESO=C1C(=C[O-])C(=O)N(Cc2ccccc2)N1Cc1ccccc1.[K+]
InChIInChI=1S/C18H16N2O3.K/c21-13-16-17(22)19(11-14-7-3-1-4-8-14)20(18(16)23)12-15-9-5-2-6-10-15;/h1-10,13,21H,11-12H2;/q;+1/p-1
InChIKeyBEGAPSSBDXCXJV-UHFFFAOYSA-M
XLogP-1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-1.78
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': 'acyclic_C=C-O', '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

1,2-dibenzyl-4-(dimethylaminomethylidene)pyrazolidine-3,5-dione
CID 22095973
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
3-benzyl-1H-2,3-benzoxazin-4-one
CID 134095286
sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate
CID 132577433
1,3-dibenzyl-2-iodobenzotriazole
CID 3826095
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
CID 118487994
2,5-dibenzylpyrrolo[3,4-c]pyrrole-4,6-dione
CID 12958495
1-benzyl-5-methyl-1,2,4-triazin-6-one
CID 15722032
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166

Frequently Asked Questions

What is the IUPAC name of potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate?
The IUPAC name of potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate (CID 20713346) is potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate.
What is the SMILES notation for potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate?
The canonical SMILES for potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate is O=C1C(=C[O-])C(=O)N(Cc2ccccc2)N1Cc1ccccc1.[K+].
What is the InChIKey of potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate?
The InChIKey is BEGAPSSBDXCXJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O3.K/c21-13-16-17(22)19(11-14-7-3-1-4-8-14)20(18(16)23)12-15-9-5-2-6-10-15;/h1-10,13,21H,11-12H2;/q;+1/p-1.
What are the key properties of potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate?
potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate has a molecular weight of 346.43 g/mol, XLogP of -1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate is sourced from PubChem (CID 20713346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).