ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate

C19H22BrN3O4 — CID 118476421

IUPACethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CC(C)(c1cccc(Br)c1)N1C(=O)OC1(C)C
InChIInChI=1S/C19H22BrN3O4/c1-5-26-16(24)15-9-10-21-22(15)12-19(4,13-7-6-8-14(20)11-13)23-17(25)27-18(23,2)3/h6-11H,5,12H2,1-4H3
InChIKeyBWBMUUCNKFCUQF-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.93
Rot. Bonds6

About ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate

ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate (PubChem CID 118476421) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate
PubChem CID118476421
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Nameethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CC(C)(c1cccc(Br)c1)N1C(=O)OC1(C)C
InChIInChI=1S/C19H22BrN3O4/c1-5-26-16(24)15-9-10-21-22(15)12-19(4,13-7-6-8-14(20)11-13)23-17(25)27-18(23,2)3/h6-11H,5,12H2,1-4H3
InChIKeyBWBMUUCNKFCUQF-UHFFFAOYSA-N
XLogP3.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate 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 ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate (CID 118476421) is ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1CC(C)(c1cccc(Br)c1)N1C(=O)OC1(C)C.
What is the InChIKey of ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate?
The InChIKey is BWBMUUCNKFCUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-5-26-16(24)15-9-10-21-22(15)12-19(4,13-7-6-8-14(20)11-13)23-17(25)27-18(23,2)3/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate?
ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromophenyl)-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propyl]pyrazole-3-carboxylate is sourced from PubChem (CID 118476421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).