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

C8H11BrN2O2 — CID 131746006

IUPACethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-6-4-7(9)10-11(6)2/h4H,3,5H2,1-2H3
InChIKeyXZPXJSNVMBLLFB-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.29
Rot. Bonds3

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

ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate (PubChem CID 131746006) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate
PubChem CID131746006
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nameethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-6-4-7(9)10-11(6)2/h4H,3,5H2,1-2H3
InChIKeyXZPXJSNVMBLLFB-UHFFFAOYSA-N
XLogP1.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate (CID 131746006) is ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate is CCOC(=O)Cc1cc(Br)nn1C.
What is the InChIKey of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate?
The InChIKey is XZPXJSNVMBLLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-6-4-7(9)10-11(6)2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate?
ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate has a molecular weight of 247.09 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1-methylpyrazol-5-yl)acetate is sourced from PubChem (CID 131746006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).