methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate

C16H12BrFN4O3 — CID 155733621

IUPACmethyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C16H12BrFN4O3/c1-24-13(23)8-25-16-14(17)15(10-6-19-9-20-7-10)22(21-16)12-5-3-2-4-11(12)18/h2-7,9H,8H2,1H3
InChIKeyGAGRKRMPCAVKCF-UHFFFAOYSA-N
MW407.20 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate

methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate (PubChem CID 155733621) has the molecular formula C16H12BrFN4O3 and a molecular weight of 407.20 g/mol. Its IUPAC name is methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate
PubChem CID155733621
Molecular FormulaC16H12BrFN4O3
Molecular Weight407.20 g/mol
Exact Mass406.01
IUPAC Namemethyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br
InChIInChI=1S/C16H12BrFN4O3/c1-24-13(23)8-25-16-14(17)15(10-6-19-9-20-7-10)22(21-16)12-5-3-2-4-11(12)18/h2-7,9H,8H2,1H3
InChIKeyGAGRKRMPCAVKCF-UHFFFAOYSA-N
XLogP2.78
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate?
The IUPAC name of methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate (CID 155733621) is methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate is COC(=O)COc1nn(-c2ccccc2F)c(-c2cncnc2)c1Br.
What is the InChIKey of methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate?
The InChIKey is GAGRKRMPCAVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O3/c1-24-13(23)8-25-16-14(17)15(10-6-19-9-20-7-10)22(21-16)12-5-3-2-4-11(12)18/h2-7,9H,8H2,1H3.
What are the key properties of methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate?
methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate has a molecular weight of 407.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-1-(2-fluorophenyl)-5-pyrimidin-5-ylpyrazol-3-yl]oxyacetate is sourced from PubChem (CID 155733621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).