tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate

C28H28BrN3O4 — CID 19038238

IUPACtert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H28BrN3O4/c1-28(2,3)36-23(33)18-31-26(34)24(19-10-6-4-7-11-19)25(20-12-8-5-9-13-20)32(31)27(35)30-22-16-14-21(29)15-17-22/h4-17,24-25H,18H2,1-3H3,(H,30,35)
InChIKeyWXNFYDIOLIMJLV-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate

tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate (PubChem CID 19038238) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate
PubChem CID19038238
Molecular FormulaC28H28BrN3O4
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Nametert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H28BrN3O4/c1-28(2,3)36-23(33)18-31-26(34)24(19-10-6-4-7-11-19)25(20-12-8-5-9-13-20)32(31)27(35)30-22-16-14-21(29)15-17-22/h4-17,24-25H,18H2,1-3H3,(H,30,35)
InChIKeyWXNFYDIOLIMJLV-UHFFFAOYSA-N
XLogP5.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate (CID 19038238) is tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(c2ccccc2)C(c2ccccc2)N1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate?
The InChIKey is WXNFYDIOLIMJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-28(2,3)36-23(33)18-31-26(34)24(19-10-6-4-7-11-19)25(20-12-8-5-9-13-20)32(31)27(35)30-22-16-14-21(29)15-17-22/h4-17,24-25H,18H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate?
tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate has a molecular weight of 550.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-bromophenyl)carbamoyl]-5-oxo-3,4-diphenylpyrazolidin-1-yl]acetate is sourced from PubChem (CID 19038238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).