4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one

C16H22BrN5O — CID 167436682

IUPAC4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one
SMILESCC(C)(C)CCN1CCN(c2ccn3ncc(Br)c3n2)CC1=O
InChIInChI=1S/C16H22BrN5O/c1-16(2,3)5-7-20-8-9-21(11-14(20)23)13-4-6-22-15(19-13)12(17)10-18-22/h4,6,10H,5,7-9,11H2,1-3H3
InChIKeyGGYYLZRHOMIZAX-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.58
Rot. Bonds3

About 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one

4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one (PubChem CID 167436682) has the molecular formula C16H22BrN5O and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one
PubChem CID167436682
Molecular FormulaC16H22BrN5O
Molecular Weight380.29 g/mol
Exact Mass379.10
IUPAC Name4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one
SMILESCC(C)(C)CCN1CCN(c2ccn3ncc(Br)c3n2)CC1=O
InChIInChI=1S/C16H22BrN5O/c1-16(2,3)5-7-20-8-9-21(11-14(20)23)13-4-6-22-15(19-13)12(17)10-18-22/h4,6,10H,5,7-9,11H2,1-3H3
InChIKeyGGYYLZRHOMIZAX-UHFFFAOYSA-N
XLogP2.58
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-[2-(2-methylpropyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167886338
1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 158621438
1-[2-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]propyl]pyrrolidin-2-one
CID 167973333
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 167436672
3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-4-propyl-1,3-oxazolidin-2-one
CID 67034379
(4S)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-4-propyl-1,3-oxazolidin-2-one
CID 67034378
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896
(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
CID 86697451
4-benzyl-1-(3,3-dimethylbutyl)piperazin-2-one
CID 167436677
1-(5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 170379383
3-propyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 134386294
2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)sulfanylethanamine
CID 90448234

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one?
The IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one (CID 167436682) is 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one.
What is the SMILES notation for 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one?
The canonical SMILES for 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one is CC(C)(C)CCN1CCN(c2ccn3ncc(Br)c3n2)CC1=O.
What is the InChIKey of 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one?
The InChIKey is GGYYLZRHOMIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O/c1-16(2,3)5-7-20-8-9-21(11-14(20)23)13-4-6-22-15(19-13)12(17)10-18-22/h4,6,10H,5,7-9,11H2,1-3H3.
What are the key properties of 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one?
4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one has a molecular weight of 380.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-(3,3-dimethylbutyl)piperazin-2-one is sourced from PubChem (CID 167436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).