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

C20H21BrFN7O2 — CID 70326177

IUPACethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2C2N=CC=CC2F)ncn2nc(Br)nc12
InChIInChI=1S/C20H21BrFN7O2/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/h5,7-11,13,15,18H,3-4,6H2,1-2H3
InChIKeyBTGUJAIVXHFXHE-UHFFFAOYSA-N
MW490.34 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate (PubChem CID 70326177) has the molecular formula C20H21BrFN7O2 and a molecular weight of 490.34 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-2,3-dihydropyridin-2-yl)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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate
PubChem CID70326177
Molecular FormulaC20H21BrFN7O2
Molecular Weight490.34 g/mol
Exact Mass489.09
IUPAC Nameethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2C2N=CC=CC2F)ncn2nc(Br)nc12
InChIInChI=1S/C20H21BrFN7O2/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/h5,7-11,13,15,18H,3-4,6H2,1-2H3
InChIKeyBTGUJAIVXHFXHE-UHFFFAOYSA-N
XLogP3.21
TPSA99.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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-2,3-dihydropyridin-2-yl)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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate (CID 70326177) is ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)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-2,3-dihydropyridin-2-yl)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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate is CCCc1c(C(C(=O)OCC)c2ccnn2C2N=CC=CC2F)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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate?
The InChIKey is BTGUJAIVXHFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN7O2/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/h5,7-11,13,15,18H,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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate?
ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate has a molecular weight of 490.34 g/mol, XLogP of 3.21, 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-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate is sourced from PubChem (CID 70326177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).