(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one

C11H13BrN6O2 — CID 164641055

IUPAC(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one
SMILESCN1C[C@@H](c2nc(Cn3cc(Br)cn3)no2)NCC1=O
InChIInChI=1S/C11H13BrN6O2/c1-17-5-8(13-3-10(17)19)11-15-9(16-20-11)6-18-4-7(12)2-14-18/h2,4,8,13H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyYJTWYQRBGWNVOZ-QMMMGPOBSA-N
MW341.17 g/mol
LogP0.18
Rot. Bonds3

About (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one

(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one (PubChem CID 164641055) has the molecular formula C11H13BrN6O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one
PubChem CID164641055
Molecular FormulaC11H13BrN6O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC Name(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one
SMILESCN1C[C@@H](c2nc(Cn3cc(Br)cn3)no2)NCC1=O
InChIInChI=1S/C11H13BrN6O2/c1-17-5-8(13-3-10(17)19)11-15-9(16-20-11)6-18-4-7(12)2-14-18/h2,4,8,13H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyYJTWYQRBGWNVOZ-QMMMGPOBSA-N
XLogP0.18
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one?
The IUPAC name of (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one (CID 164641055) is (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one?
The canonical SMILES for (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one is CN1C[C@@H](c2nc(Cn3cc(Br)cn3)no2)NCC1=O.
What is the InChIKey of (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one?
The InChIKey is YJTWYQRBGWNVOZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrN6O2/c1-17-5-8(13-3-10(17)19)11-15-9(16-20-11)6-18-4-7(12)2-14-18/h2,4,8,13H,3,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one?
(5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one has a molecular weight of 341.17 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 164641055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).