ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate

C8H11BrN2O2 — CID 4548072

IUPACethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-11-4-7(9)6(2)10-11/h4H,3,5H2,1-2H3
InChIKeyZFIORGJMRTYFHI-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.52
Rot. Bonds3

About ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate

ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate (PubChem CID 4548072) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate
PubChem CID4548072
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nameethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-11-4-7(9)6(2)10-11/h4H,3,5H2,1-2H3
InChIKeyZFIORGJMRTYFHI-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 3405384
1H-Pyrazole-1-acetic acid, 4-bromo-3-methyl-
CID 4074139
Ethyl (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 2778421
ethyl 2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetate
CID 4420801
Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
Ethyl 3-methyl-1H-pyrazole-1-acetate
CID 4578874
2-(3-Methyl-1h-pyrazol-1-yl)ethyl acetate
CID 129770727
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-(morpholin-4-yl)ethanone
CID 19575596
(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 42552207
[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 19576725
Ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 117923413
Ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate
CID 118104950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate (CID 4548072) is ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate is CCOC(=O)Cn1cc(Br)c(C)n1.
What is the InChIKey of ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate?
The InChIKey is ZFIORGJMRTYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-13-8(12)5-11-4-7(9)6(2)10-11/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate?
ethyl 2-(4-bromo-3-methylpyrazol-1-yl)acetate has a molecular weight of 247.09 g/mol, XLogP of 1.52, 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-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 4548072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).