2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

C21H15F3N4O4 — CID 69272582

IUPAC2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4ccc5occc5c4)c3)cc21
InChIInChI=1S/C19H14N4O2.C2HF3O2/c24-19-17-11-16(22-23(17)7-6-21-19)13-3-5-20-15(10-13)12-1-2-18-14(9-12)4-8-25-18;3-2(4,5)1(6)7/h1-5,8-11H,6-7H2,(H,21,24);(H,6,7)
InChIKeyBNNJUSCAJZUMNP-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.73
Rot. Bonds2

About 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69272582) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID69272582
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4ccc5occc5c4)c3)cc21
InChIInChI=1S/C19H14N4O2.C2HF3O2/c24-19-17-11-16(22-23(17)7-6-21-19)13-3-5-20-15(10-13)12-1-2-18-14(9-12)4-8-25-18;3-2(4,5)1(6)7/h1-5,8-11H,6-7H2,(H,21,24);(H,6,7)
InChIKeyBNNJUSCAJZUMNP-UHFFFAOYSA-N
XLogP3.73
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (CID 69272582) is 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4ccc5occc5c4)c3)cc21.
What is the InChIKey of 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is BNNJUSCAJZUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C2HF3O2/c24-19-17-11-16(22-23(17)7-6-21-19)13-3-5-20-15(10-13)12-1-2-18-14(9-12)4-8-25-18;3-2(4,5)1(6)7/h1-5,8-11H,6-7H2,(H,21,24);(H,6,7).
What are the key properties of 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69272582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).