2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one

C20H15BrClN3O2 — CID 125127714

IUPAC2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClN3O2/c21-15-3-1-2-14(10-15)17-11-18-20(27)24(8-9-25(18)23-17)12-19(26)13-4-6-16(22)7-5-13/h1-11,19,26H,12H2/t19-/m1/s1
InChIKeyOXQIWMXDOHPFGD-LJQANCHMSA-N
MW444.72 g/mol
LogP4.31
Rot. Bonds4

About 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one

2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125127714) has the molecular formula C20H15BrClN3O2 and a molecular weight of 444.72 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID125127714
Molecular FormulaC20H15BrClN3O2
Molecular Weight444.72 g/mol
Exact Mass443.00
IUPAC Name2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESO=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClN3O2/c21-15-3-1-2-14(10-15)17-11-18-20(27)24(8-9-25(18)23-17)12-19(26)13-4-6-16(22)7-5-13/h1-11,19,26H,12H2/t19-/m1/s1
InChIKeyOXQIWMXDOHPFGD-LJQANCHMSA-N
XLogP4.31
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125128543
5-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125127405
2-(4-fluorophenyl)-5-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 99743921
5-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889270
5-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 125127749
5-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125128815
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889263
5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125129049

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one (CID 125127714) is 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one is O=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OXQIWMXDOHPFGD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15BrClN3O2/c21-15-3-1-2-14(10-15)17-11-18-20(27)24(8-9-25(18)23-17)12-19(26)13-4-6-16(22)7-5-13/h1-11,19,26H,12H2/t19-/m1/s1.
What are the key properties of 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 444.72 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125127714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).