ethyl 2-(4-bromopyrazol-1-yl)acetate

C7H9BrN2O2 — CID 7017475

IUPACethyl 2-(4-bromopyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-2-12-7(11)5-10-4-6(8)3-9-10/h3-4H,2,5H2,1H3
InChIKeyILVAPGLHLXVJIN-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.21
Rot. Bonds3

About ethyl 2-(4-bromopyrazol-1-yl)acetate

ethyl 2-(4-bromopyrazol-1-yl)acetate (PubChem CID 7017475) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is ethyl 2-(4-bromopyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromopyrazol-1-yl)acetate
PubChem CID7017475
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Nameethyl 2-(4-bromopyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(Br)cn1
InChIInChI=1S/C7H9BrN2O2/c1-2-12-7(11)5-10-4-6(8)3-9-10/h3-4H,2,5H2,1H3
InChIKeyILVAPGLHLXVJIN-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromopyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-bromopyrazol-1-yl)acetate (CID 7017475) is ethyl 2-(4-bromopyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromopyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromopyrazol-1-yl)acetate is CCOC(=O)Cn1cc(Br)cn1.
What is the InChIKey of ethyl 2-(4-bromopyrazol-1-yl)acetate?
The InChIKey is ILVAPGLHLXVJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-2-12-7(11)5-10-4-6(8)3-9-10/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-bromopyrazol-1-yl)acetate?
ethyl 2-(4-bromopyrazol-1-yl)acetate has a molecular weight of 233.06 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromopyrazol-1-yl)acetate is sourced from PubChem (CID 7017475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).