ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate

C7H9BrN2O3 — CID 168801215

IUPACethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)NN=C1Br
InChIInChI=1S/C7H9BrN2O3/c1-2-13-5(11)3-4-6(8)9-10-7(4)12/h4H,2-3H2,1H3,(H,10,12)
InChIKeyDPYFBBAWLAOTIN-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.39
Rot. Bonds3

About ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate

ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate (PubChem CID 168801215) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate
PubChem CID168801215
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Nameethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)NN=C1Br
InChIInChI=1S/C7H9BrN2O3/c1-2-13-5(11)3-4-6(8)9-10-7(4)12/h4H,2-3H2,1H3,(H,10,12)
InChIKeyDPYFBBAWLAOTIN-UHFFFAOYSA-N
XLogP0.39
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate (CID 168801215) is ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate is CCOC(=O)CC1C(=O)NN=C1Br.
What is the InChIKey of ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The InChIKey is DPYFBBAWLAOTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c1-2-13-5(11)3-4-6(8)9-10-7(4)12/h4H,2-3H2,1H3,(H,10,12).
What are the key properties of ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate has a molecular weight of 249.06 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 168801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).