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

C11H17BrN2O2 — CID 64662464

IUPACethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H17BrN2O2/c1-5-9(11(15)16-6-2)14-8(4)10(12)7(3)13-14/h9H,5-6H2,1-4H3
InChIKeyOSVUAXQNVGGRIJ-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.78
Rot. Bonds4

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

ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate (PubChem CID 64662464) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate
PubChem CID64662464
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H17BrN2O2/c1-5-9(11(15)16-6-2)14-8(4)10(12)7(3)13-14/h9H,5-6H2,1-4H3
InChIKeyOSVUAXQNVGGRIJ-UHFFFAOYSA-N
XLogP2.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.78
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)butanoate?
The IUPAC name of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate (CID 64662464) is ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate is CCOC(=O)C(CC)n1nc(C)c(Br)c1C.
What is the InChIKey of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate?
The InChIKey is OSVUAXQNVGGRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-5-9(11(15)16-6-2)14-8(4)10(12)7(3)13-14/h9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate?
ethyl 2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoate has a molecular weight of 289.17 g/mol, XLogP of 2.78, 4 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)butanoate is sourced from PubChem (CID 64662464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).