2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C16H11F2N5O2 — CID 135972982

IUPAC2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(O)c(F)c4F)n3)cc21
InChIInChI=1S/C16H11F2N5O2/c17-13-8(1-2-12(24)14(13)18)15-19-4-3-9(21-15)10-7-11-16(25)20-5-6-23(11)22-10/h1-4,7,24H,5-6H2,(H,20,25)
InChIKeyPJXZMALGWYQMKY-UHFFFAOYSA-N
MW343.29 g/mol
LogP1.73
Rot. Bonds2

About 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 135972982) has the molecular formula C16H11F2N5O2 and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID135972982
Molecular FormulaC16H11F2N5O2
Molecular Weight343.29 g/mol
Exact Mass343.09
IUPAC Name2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(O)c(F)c4F)n3)cc21
InChIInChI=1S/C16H11F2N5O2/c17-13-8(1-2-12(24)14(13)18)15-19-4-3-9(21-15)10-7-11-16(25)20-5-6-23(11)22-10/h1-4,7,24H,5-6H2,(H,20,25)
InChIKeyPJXZMALGWYQMKY-UHFFFAOYSA-N
XLogP1.73
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73774946
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
US9999619, Example 7
CID 53379678
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012376
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012388
US10695337, Example 296
CID 137355432
[5-(4-Hydroxyphenyl)-1-phenylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 137647975
N-(2-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162370375
[5-(4-Hydroxyphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 137653907
5-(4-hydroxyphenyl)-1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
CID 137657257
[5-(4-Hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 137281322
US20240150334, Example 24
CID 171469089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 135972982) is 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4ccc(O)c(F)c4F)n3)cc21.
What is the InChIKey of 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PJXZMALGWYQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O2/c17-13-8(1-2-12(24)14(13)18)15-19-4-3-9(21-15)10-7-11-16(25)20-5-6-23(11)22-10/h1-4,7,24H,5-6H2,(H,20,25).
What are the key properties of 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 343.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluoro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 135972982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).