3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one

C12H18BrN3O — CID 114451689

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCn1nc(C)c(Br)c1CC1CNCCC1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3
InChIKeyWHFBDXNRDAQFQP-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.70
Rot. Bonds3

About 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one (PubChem CID 114451689) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
PubChem CID114451689
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCn1nc(C)c(Br)c1CC1CNCCC1=O
InChIInChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3
InChIKeyWHFBDXNRDAQFQP-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451628
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091223
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211634
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451690
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-piperidin-4-ylethanol
CID 80560441
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]ethanamine
CID 81028702
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentyl]methanamine
CID 81011005
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569367
4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
CID 66467439
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027565
[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025196
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439578

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one (CID 114451689) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one is CCn1nc(C)c(Br)c1CC1CNCCC1=O.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
The InChIKey is WHFBDXNRDAQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-16-10(12(13)8(2)15-16)6-9-7-14-5-4-11(9)17/h9,14H,3-7H2,1-2H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one has a molecular weight of 300.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).