1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one

C14H22BrN3O2 — CID 116572314

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
SMILESCc1nn(C)c(CC(=O)CCOC2CCNCC2)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-10-14(15)13(18(2)17-10)9-11(19)5-8-20-12-3-6-16-7-4-12/h12,16H,3-9H2,1-2H3
InChIKeyYGANPPROGDAGGO-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.76
Rot. Bonds6

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one (PubChem CID 116572314) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
PubChem CID116572314
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
SMILESCc1nn(C)c(CC(=O)CCOC2CCNCC2)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-10-14(15)13(18(2)17-10)9-11(19)5-8-20-12-3-6-16-7-4-12/h12,16H,3-9H2,1-2H3
InChIKeyYGANPPROGDAGGO-UHFFFAOYSA-N
XLogP1.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583481
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571176
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572254
4-piperidin-4-yloxy-1-(2,4,6-trimethylphenyl)butan-2-one
CID 116572330
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572602
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574883
N-(2,5-dimethylpyrazol-3-yl)-3-piperidin-4-yloxypropanamide
CID 55252255
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
1-(3-bromothiophen-2-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572333
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570045

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one (CID 116572314) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one is Cc1nn(C)c(CC(=O)CCOC2CCNCC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one?
The InChIKey is YGANPPROGDAGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-10-14(15)13(18(2)17-10)9-11(19)5-8-20-12-3-6-16-7-4-12/h12,16H,3-9H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one has a molecular weight of 344.25 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one is sourced from PubChem (CID 116572314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).