1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile

C18H15N3O2 — CID 102589138

IUPAC1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
SMILESN#CC1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15N3O2/c19-11-16-17(22)20(12-14-7-3-1-4-8-14)21(18(16)23)13-15-9-5-2-6-10-15/h1-10,16H,12-13H2
InChIKeyQPQKQDUZDVBZPO-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.11
Rot. Bonds4

About 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile

1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile (PubChem CID 102589138) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile.

Molecular Properties

Compound Name1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
PubChem CID102589138
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
SMILESN#CC1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15N3O2/c19-11-16-17(22)20(12-14-7-3-1-4-8-14)21(18(16)23)13-15-9-5-2-6-10-15/h1-10,16H,12-13H2
InChIKeyQPQKQDUZDVBZPO-UHFFFAOYSA-N
XLogP2.11
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile?
The IUPAC name of 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile (CID 102589138) is 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile.
What is the SMILES notation for 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile?
The canonical SMILES for 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile is N#CC1C(=O)N(Cc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile?
The InChIKey is QPQKQDUZDVBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-11-16-17(22)20(12-14-7-3-1-4-8-14)21(18(16)23)13-15-9-5-2-6-10-15/h1-10,16H,12-13H2.
What are the key properties of 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile?
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile is sourced from PubChem (CID 102589138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).