ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate

C8H9BrN2O3 — CID 90092983

IUPACethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Br)nn1C
InChIInChI=1S/C8H9BrN2O3/c1-3-14-8(13)7(12)5-4-6(9)10-11(5)2/h4H,3H2,1-2H3
InChIKeyBDLKYBCHRQTPLZ-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.93
Rot. Bonds3

About ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate

ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate (PubChem CID 90092983) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate
PubChem CID90092983
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Nameethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Br)nn1C
InChIInChI=1S/C8H9BrN2O3/c1-3-14-8(13)7(12)5-4-6(9)10-11(5)2/h4H,3H2,1-2H3
InChIKeyBDLKYBCHRQTPLZ-UHFFFAOYSA-N
XLogP0.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate (CID 90092983) is ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(Br)nn1C.
What is the InChIKey of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate?
The InChIKey is BDLKYBCHRQTPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-3-14-8(13)7(12)5-4-6(9)10-11(5)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate?
ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate has a molecular weight of 261.07 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 90092983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).