ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

C11H13Br2F3N2O2 — CID 22380995

IUPACethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C11H13Br2F3N2O2/c1-4-20-10(19)8(13)7(12)6-5(2)18(3)17-9(6)11(14,15)16/h7-8H,4H2,1-3H3
InChIKeyYGIVKKYIOHSQFO-UHFFFAOYSA-N
MW422.04 g/mol
LogP3.51
Rot. Bonds4

About ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (PubChem CID 22380995) has the molecular formula C11H13Br2F3N2O2 and a molecular weight of 422.04 g/mol. Its IUPAC name is ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
PubChem CID22380995
Molecular FormulaC11H13Br2F3N2O2
Molecular Weight422.04 g/mol
Exact Mass419.93
IUPAC Nameethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C11H13Br2F3N2O2/c1-4-20-10(19)8(13)7(12)6-5(2)18(3)17-9(6)11(14,15)16/h7-8H,4H2,1-3H3
InChIKeyYGIVKKYIOHSQFO-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (CID 22380995) is ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is CCOC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The InChIKey is YGIVKKYIOHSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2F3N2O2/c1-4-20-10(19)8(13)7(12)6-5(2)18(3)17-9(6)11(14,15)16/h7-8H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate has a molecular weight of 422.04 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 22380995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).