methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

C8H8BrF3N2O3 — CID 58542548

IUPACmethyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(OCC(F)(F)F)nn1C
InChIInChI=1S/C8H8BrF3N2O3/c1-14-5(7(15)16-2)4(9)6(13-14)17-3-8(10,11)12/h3H2,1-2H3
InChIKeyOEHMTZVAJYJPBU-UHFFFAOYSA-N
MW317.06 g/mol
LogP1.91
Rot. Bonds3

About methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (PubChem CID 58542548) has the molecular formula C8H8BrF3N2O3 and a molecular weight of 317.06 g/mol. Its IUPAC name is methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
PubChem CID58542548
Molecular FormulaC8H8BrF3N2O3
Molecular Weight317.06 g/mol
Exact Mass315.97
IUPAC Namemethyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(OCC(F)(F)F)nn1C
InChIInChI=1S/C8H8BrF3N2O3/c1-14-5(7(15)16-2)4(9)6(13-14)17-3-8(10,11)12/h3H2,1-2H3
InChIKeyOEHMTZVAJYJPBU-UHFFFAOYSA-N
XLogP1.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.06
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (CID 58542548) is methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is COC(=O)c1c(Br)c(OCC(F)(F)F)nn1C.
What is the InChIKey of methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The InChIKey is OEHMTZVAJYJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O3/c1-14-5(7(15)16-2)4(9)6(13-14)17-3-8(10,11)12/h3H2,1-2H3.
What are the key properties of methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate has a molecular weight of 317.06 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is sourced from PubChem (CID 58542548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).