ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate

C20H19BrFN7O2 — CID 59646914

IUPACethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(Br)nc12
InChIInChI=1S/C20H19BrFN7O2/c1-3-6-12-16(24-11-28-17(12)26-20(21)27-28)15(19(30)31-4-2)14-8-10-25-29(14)18-13(22)7-5-9-23-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyHJLLYSHYWDYADG-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate

ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate (PubChem CID 59646914) has the molecular formula C20H19BrFN7O2 and a molecular weight of 488.32 g/mol. Its IUPAC name is ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
PubChem CID59646914
Molecular FormulaC20H19BrFN7O2
Molecular Weight488.32 g/mol
Exact Mass487.08
IUPAC Nameethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(Br)nc12
InChIInChI=1S/C20H19BrFN7O2/c1-3-6-12-16(24-11-28-17(12)26-20(21)27-28)15(19(30)31-4-2)14-8-10-25-29(14)18-13(22)7-5-9-23-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyHJLLYSHYWDYADG-UHFFFAOYSA-N
XLogP3.25
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate (CID 59646914) is ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate is CCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(Br)nc12.
What is the InChIKey of ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The InChIKey is HJLLYSHYWDYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN7O2/c1-3-6-12-16(24-11-28-17(12)26-20(21)27-28)15(19(30)31-4-2)14-8-10-25-29(14)18-13(22)7-5-9-23-18/h5,7-11,15H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate has a molecular weight of 488.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 59646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).