2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C20H14BrF6N5O3 — CID 59722826

IUPAC2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(OCC(F)(F)F)ccc(Br)c4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C20H14BrF6N5O3/c21-10-1-2-14(34-8-19(22,23)24)15(16(10)35-9-20(25,26)27)17-28-4-3-11(30-17)12-7-13-18(33)29-5-6-32(13)31-12/h1-4,7H,5-6,8-9H2,(H,29,33)
InChIKeyXJZASGBLAOQTGE-UHFFFAOYSA-N
MW566.26 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722826) has the molecular formula C20H14BrF6N5O3 and a molecular weight of 566.26 g/mol. Its IUPAC name is 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59722826
Molecular FormulaC20H14BrF6N5O3
Molecular Weight566.26 g/mol
Exact Mass565.02
IUPAC Name2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(OCC(F)(F)F)ccc(Br)c4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C20H14BrF6N5O3/c21-10-1-2-14(34-8-19(22,23)24)15(16(10)35-9-20(25,26)27)17-28-4-3-11(30-17)12-7-13-18(33)29-5-6-32(13)31-12/h1-4,7H,5-6,8-9H2,(H,29,33)
InChIKeyXJZASGBLAOQTGE-UHFFFAOYSA-N
XLogP4.40
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722826) is 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4c(OCC(F)(F)F)ccc(Br)c4OCC(F)(F)F)n3)cc21.
What is the InChIKey of 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XJZASGBLAOQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF6N5O3/c21-10-1-2-14(34-8-19(22,23)24)15(16(10)35-9-20(25,26)27)17-28-4-3-11(30-17)12-7-13-18(33)29-5-6-32(13)31-12/h1-4,7H,5-6,8-9H2,(H,29,33).
What are the key properties of 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 566.26 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).