5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one

C18H14BrN3O2S — CID 125127749

IUPAC5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3cccs3)nn2ccn1C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrN3O2S/c19-13-4-1-3-12(9-13)16(23)11-21-6-7-22-15(18(21)24)10-14(20-22)17-5-2-8-25-17/h1-10,16,23H,11H2/t16-/m0/s1
InChIKeyPHAAWGIDEBHGFO-INIZCTEOSA-N
MW416.30 g/mol
LogP3.72
Rot. Bonds4

About 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one

5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125127749) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
PubChem CID125127749
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3cccs3)nn2ccn1C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrN3O2S/c19-13-4-1-3-12(9-13)16(23)11-21-6-7-22-15(18(21)24)10-14(20-22)17-5-2-8-25-17/h1-10,16,23H,11H2/t16-/m0/s1
InChIKeyPHAAWGIDEBHGFO-INIZCTEOSA-N
XLogP3.72
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125128543
5-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 125126981
2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 125127714
2-(3-bromophenyl)-5-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889267
2-(3-bromophenyl)-5-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 125126789
5-(3-methylbut-2-enyl)-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 154854226
2-(3-bromophenyl)-5-[2-hydroxy-2-(2,4,5-trimethylphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889253
2-(3-bromophenyl)-5-[2-hydroxy-2-(2,4,6-trimethylphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889272
5-[(2-fluorophenyl)methyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 53043180
5-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125128815
2-(4-fluorophenyl)-5-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 99743921
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889263

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one (CID 125127749) is 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one is O=c1c2cc(-c3cccs3)nn2ccn1C[C@H](O)c1cccc(Br)c1.
What is the InChIKey of 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PHAAWGIDEBHGFO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c19-13-4-1-3-12(9-13)16(23)11-21-6-7-22-15(18(21)24)10-14(20-22)17-5-2-8-25-17/h1-10,16,23H,11H2/t16-/m0/s1.
What are the key properties of 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one?
5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 416.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125127749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).