ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate

C11H14BrF3N2O2 — CID 118104950

IUPACethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2O2/c1-3-5-8(10(18)19-4-2)17-6-7(12)9(16-17)11(13,14)15/h6,8H,3-5H2,1-2H3
InChIKeyBQIMIFZJDYMRLM-UHFFFAOYSA-N
MW343.14 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate

ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate (PubChem CID 118104950) has the molecular formula C11H14BrF3N2O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate
PubChem CID118104950
Molecular FormulaC11H14BrF3N2O2
Molecular Weight343.14 g/mol
Exact Mass342.02
IUPAC Nameethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2O2/c1-3-5-8(10(18)19-4-2)17-6-7(12)9(16-17)11(13,14)15/h6,8H,3-5H2,1-2H3
InChIKeyBQIMIFZJDYMRLM-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate (CID 118104950) is ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate is CCCC(C(=O)OCC)n1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The InChIKey is BQIMIFZJDYMRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2/c1-3-5-8(10(18)19-4-2)17-6-7(12)9(16-17)11(13,14)15/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
ethyl 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pentanoate has a molecular weight of 343.14 g/mol, XLogP of 3.57, 5 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-(trifluoromethyl)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 118104950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).