ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

C11H12BrF3N2O2 — CID 6620904

IUPACethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C11H12BrF3N2O2/c1-2-19-7(18)5-17-9(6-3-4-6)8(12)10(16-17)11(13,14)15/h6H,2-5H2,1H3
InChIKeyDJMXRERWNZZMEA-UHFFFAOYSA-N
MW341.13 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 6620904) has the molecular formula C11H12BrF3N2O2 and a molecular weight of 341.13 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID6620904
Molecular FormulaC11H12BrF3N2O2
Molecular Weight341.13 g/mol
Exact Mass340.00
IUPAC Nameethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C11H12BrF3N2O2/c1-2-19-7(18)5-17-9(6-3-4-6)8(12)10(16-17)11(13,14)15/h6H,2-5H2,1H3
InChIKeyDJMXRERWNZZMEA-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 53.10
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-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 6620904) is ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is DJMXRERWNZZMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2/c1-2-19-7(18)5-17-9(6-3-4-6)8(12)10(16-17)11(13,14)15/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 341.13 g/mol, XLogP of 3.10, 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-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 6620904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).