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

C9H13BrN2O2 — CID 2778421

IUPACethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
InChIKeyYWDSLMPDMFFYNV-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.83
Rot. Bonds3

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

ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 2778421) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID2778421
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nameethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
InChIKeyYWDSLMPDMFFYNV-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate (CID 2778421) is ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate is CCOC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is YWDSLMPDMFFYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate?
ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 261.12 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 2778421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).