methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate

C7H7BrN2O3 — CID 165445506

IUPACmethyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1nn(C)cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-10-3-4(8)5(9-10)6(11)7(12)13-2/h3H,1-2H3
InChIKeySCBRTWAIVVSHSB-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate

methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate (PubChem CID 165445506) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate
PubChem CID165445506
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Namemethyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1nn(C)cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-10-3-4(8)5(9-10)6(11)7(12)13-2/h3H,1-2H3
InChIKeySCBRTWAIVVSHSB-UHFFFAOYSA-N
XLogP0.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.54
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 methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate (CID 165445506) is methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1nn(C)cc1Br.
What is the InChIKey of methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate?
The InChIKey is SCBRTWAIVVSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-10-3-4(8)5(9-10)6(11)7(12)13-2/h3H,1-2H3.
What are the key properties of methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate?
methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate has a molecular weight of 247.05 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate is sourced from PubChem (CID 165445506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).