2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate

C20H27BrN2O4 — CID 67582957

IUPAC2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C12H13BrN2O.C8H14O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11;1-3-5-7(9)6-8(10)11-4-2/h4-7H,2-3,8H2,1H3;3-6H2,1-2H3
InChIKeyIGKFUIZPODBESR-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.65
Rot. Bonds8

About 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate

2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate (PubChem CID 67582957) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate
PubChem CID67582957
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Name2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C12H13BrN2O.C8H14O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11;1-3-5-7(9)6-8(10)11-4-2/h4-7H,2-3,8H2,1H3;3-6H2,1-2H3
InChIKeyIGKFUIZPODBESR-UHFFFAOYSA-N
XLogP4.65
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.65
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 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate?
The IUPAC name of 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate (CID 67582957) is 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate.
What is the SMILES notation for 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate?
The canonical SMILES for 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate is CCCC(=O)CC(=O)OCC.CCCC1=NN(c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate?
The InChIKey is IGKFUIZPODBESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O.C8H14O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11;1-3-5-7(9)6-8(10)11-4-2/h4-7H,2-3,8H2,1H3;3-6H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate?
2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate has a molecular weight of 439.35 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one;ethyl 3-oxohexanoate is sourced from PubChem (CID 67582957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).