4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione

C24H19BrN2O3 — CID 3031294

IUPAC4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1Br
InChIInChI=1S/C24H19BrN2O3/c25-21-14-8-7-13-19(21)22(28)16-15-20-23(29)26(17-9-3-1-4-10-17)27(24(20)30)18-11-5-2-6-12-18/h1-14,20H,15-16H2
InChIKeyMEUCCOYGSIBKTD-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.02
Rot. Bonds6

About 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 3031294) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID3031294
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1Br
InChIInChI=1S/C24H19BrN2O3/c25-21-14-8-7-13-19(21)22(28)16-15-20-23(29)26(17-9-3-1-4-10-17)27(24(20)30)18-11-5-2-6-12-18/h1-14,20H,15-16H2
InChIKeyMEUCCOYGSIBKTD-UHFFFAOYSA-N
XLogP5.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 3031294) is 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione is O=C(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1Br.
What is the InChIKey of 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is MEUCCOYGSIBKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c25-21-14-8-7-13-19(21)22(28)16-15-20-23(29)26(17-9-3-1-4-10-17)27(24(20)30)18-11-5-2-6-12-18/h1-14,20H,15-16H2.
What are the key properties of 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 463.33 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3031294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).