ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate

C8H9BrF2N2O2 — CID 168806478

IUPACethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(Br)cnn1C
InChIInChI=1S/C8H9BrF2N2O2/c1-3-15-7(14)8(10,11)6-5(9)4-12-13(6)2/h4H,3H2,1-2H3
InChIKeyVJICSBRLBXOHJI-UHFFFAOYSA-N
MW283.07 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate

ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate (PubChem CID 168806478) has the molecular formula C8H9BrF2N2O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate
PubChem CID168806478
Molecular FormulaC8H9BrF2N2O2
Molecular Weight283.07 g/mol
Exact Mass281.98
IUPAC Nameethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(Br)cnn1C
InChIInChI=1S/C8H9BrF2N2O2/c1-3-15-7(14)8(10,11)6-5(9)4-12-13(6)2/h4H,3H2,1-2H3
InChIKeyVJICSBRLBXOHJI-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 51.84
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-1-methylpyrazol-5-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate (CID 168806478) is ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1c(Br)cnn1C.
What is the InChIKey of ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate?
The InChIKey is VJICSBRLBXOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O2/c1-3-15-7(14)8(10,11)6-5(9)4-12-13(6)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate?
ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate has a molecular weight of 283.07 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroacetate is sourced from PubChem (CID 168806478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).