ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate

C20H27BrN2O4 — CID 67582959

IUPACethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O4/c1-4-7-16-13-18(25)22(15-11-9-14(21)10-12-15)23(16)19(17(24)8-5-2)20(26)27-6-3/h9-12,16,19H,4-8,13H2,1-3H3
InChIKeyUOZBYAMVSAKVRQ-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.87
Rot. Bonds9

About ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate

ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate (PubChem CID 67582959) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate
PubChem CID67582959
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Nameethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O4/c1-4-7-16-13-18(25)22(15-11-9-14(21)10-12-15)23(16)19(17(24)8-5-2)20(26)27-6-3/h9-12,16,19H,4-8,13H2,1-3H3
InChIKeyUOZBYAMVSAKVRQ-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate (CID 67582959) is ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate is CCCC(=O)C(C(=O)OCC)N1C(CCC)CC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate?
The InChIKey is UOZBYAMVSAKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-4-7-16-13-18(25)22(15-11-9-14(21)10-12-15)23(16)19(17(24)8-5-2)20(26)27-6-3/h9-12,16,19H,4-8,13H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate?
ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate has a molecular weight of 439.35 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromophenyl)-3-oxo-5-propylpyrazolidin-1-yl]-3-oxohexanoate is sourced from PubChem (CID 67582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).