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

C18H13F4N5O2 — CID 59722937

IUPAC2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C18H13F4N5O2/c19-10-2-1-3-14(29-9-18(20,21)22)15(10)16-23-5-4-11(25-16)12-8-13-17(28)24-6-7-27(13)26-12/h1-5,8H,6-7,9H2,(H,24,28)
InChIKeyBIHISHGKMLIWKB-UHFFFAOYSA-N
MW407.33 g/mol
LogP2.83
Rot. Bonds4

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

2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722937) has the molecular formula C18H13F4N5O2 and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59722937
Molecular FormulaC18H13F4N5O2
Molecular Weight407.33 g/mol
Exact Mass407.10
IUPAC Name2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C18H13F4N5O2/c19-10-2-1-3-14(29-9-18(20,21)22)15(10)16-23-5-4-11(25-16)12-8-13-17(28)24-6-7-27(13)26-12/h1-5,8H,6-7,9H2,(H,24,28)
InChIKeyBIHISHGKMLIWKB-UHFFFAOYSA-N
XLogP2.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-6-(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-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722937) is 2-[2-[2-fluoro-6-(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-[2-fluoro-6-(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-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4OCC(F)(F)F)n3)cc21.
What is the InChIKey of 2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is BIHISHGKMLIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2/c19-10-2-1-3-14(29-9-18(20,21)22)15(10)16-23-5-4-11(25-16)12-8-13-17(28)24-6-7-27(13)26-12/h1-5,8H,6-7,9H2,(H,24,28).
What are the key properties of 2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 407.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).