4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione

C25H26N2O2 — CID 2831216

IUPAC4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H26N2O2/c28-23-22(25-14-17-11-18(15-25)13-19(12-17)16-25)24(29)27(21-9-5-2-6-10-21)26(23)20-7-3-1-4-8-20/h1-10,17-19,22H,11-16H2
InChIKeyKJUJZBCNDZBMFW-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.81
Rot. Bonds3

About 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione

4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 2831216) has the molecular formula C25H26N2O2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID2831216
Molecular FormulaC25H26N2O2
Molecular Weight386.49 g/mol
Exact Mass386.20
IUPAC Name4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H26N2O2/c28-23-22(25-14-17-11-18(15-25)13-19(12-17)16-25)24(29)27(21-9-5-2-6-10-21)26(23)20-7-3-1-4-8-20/h1-10,17-19,22H,11-16H2
InChIKeyKJUJZBCNDZBMFW-UHFFFAOYSA-N
XLogP4.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione (CID 2831216) is 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione is O=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is KJUJZBCNDZBMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c28-23-22(25-14-17-11-18(15-25)13-19(12-17)16-25)24(29)27(21-9-5-2-6-10-21)26(23)20-7-3-1-4-8-20/h1-10,17-19,22H,11-16H2.
What are the key properties of 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione?
4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 386.49 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2831216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).